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

literature stripe

Patent stripe

patents stripe