CID 59444928

Schembl12055790

Structural Information

Molecular Formula
C124H130N2O8
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=CC(=C4C5=C6C(=CC=C7C6=C(C=C5)C8=C9C7=CC=C1C9=C(C=C8)C5=C(C=C6C7=C5C1=C(C=C7C(=O)N(C6=O)C1=C(C=CC=C1C(C)C)C(C)C)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C)C1=C(C=C(C3=C41)C2=O)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3
InChIKey
CWUAUBJQQWLJFO-UHFFFAOYSA-N
Compound name
11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1774.9827 Da
Monoisotopic Mass

36.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1775.9900 332.5
[M+Na]+ 1797.9719 348.0
[M-H]- 1773.9754 340.8
[M+NH4]+ 1793.0165 340.3
[M+K]+ 1813.9459 329.2
[M+H-H2O]+ 1757.9800 324.9
[M+HCOO]- 1819.9809 340.0
[M+CH3COO]- 1833.9966 340.4
[M+Na-2H]- 1795.9574 349.5
[M]+ 1774.9822 373.9
[M]- 1774.9832 373.9
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.