CID 16129894

Nsc666457

Structural Information

Molecular Formula
C160H190N4O8
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C3=CC=C(C=C3)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=CC=C(C=C9)C(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)C1=CC=C(C=C1)C(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)C=C6)C1=CC=C(C=C1)C(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N5
InChI
InChI=1S/C160H190N4O8/c1-145(2,3)105-73-97(74-106(137(105)165)146(4,5)6)129(98-75-107(147(7,8)9)138(166)108(76-98)148(10,11)12)89-49-57-93(58-50-89)133-121-65-67-123(161-121)134(94-59-51-90(52-60-94)130(99-77-109(149(13,14)15)139(167)110(78-99)150(16,17)18)100-79-111(151(19,20)21)140(168)112(80-100)152(22,23)24)125-69-71-127(163-125)136(96-63-55-92(56-64-96)132(103-85-117(157(37,38)39)143(171)118(86-103)158(40,41)42)104-87-119(159(43,44)45)144(172)120(88-104)160(46,47)48)128-72-70-126(164-128)135(124-68-66-122(133)162-124)95-61-53-91(54-62-95)131(101-81-113(153(25,26)27)141(169)114(82-101)154(28,29)30)102-83-115(155(31,32)33)142(170)116(84-102)156(34,35)36/h49-88,161,164-165,167,169,171H,1-48H3
InChIKey
YUXOVZQJNHZUDO-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-[10,15,20-tris[4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2295.4583 Da
Monoisotopic Mass

46.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2296.4656 297.7
[M+Na]+ 2318.4475 317.3
[M-H]- 2294.4510 309.6
[M+NH4]+ 2313.4921 307.0
[M+K]+ 2334.4215 297.2
[M+H-H2O]+ 2278.4556 284.4
[M+HCOO]- 2340.4565 307.1
[M+CH3COO]- 2354.4722 307.9
[M+Na-2H]- 2316.4330 318.8
[M]+ 2295.4578 335.7
[M]- 2295.4588 335.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.