CID 49766899

N1,n6-bis(28-carboxyolean-12-en-3-yl)adipic acid diamide

Structural Information

Molecular Formula
C66H104N2O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)NC(=O)CCCCC(=O)N[C@H]6CC[C@]7(C(C6(C)C)CC[C@@]8(C7CC=C9[C@]8(CC[C@@]1(C9CC(CC1)(C)C)C(=O)O)C)C)C
InChI
InChI=1S/C66H104N2O6/c1-55(2)31-35-65(53(71)72)37-33-61(11)41(43(65)39-55)19-21-47-59(9)27-25-49(57(5,6)45(59)23-29-63(47,61)13)67-51(69)17-15-16-18-52(70)68-50-26-28-60(10)46(58(50,7)8)24-30-64(14)48(60)22-20-42-44-40-56(3,4)32-36-66(44,54(73)74)38-34-62(42,64)12/h19-20,43-50H,15-18,21-40H2,1-14H3,(H,67,69)(H,68,70)(H,71,72)(H,73,74)/t43?,44?,45?,46?,47?,48?,49-,50-,59-,60-,61+,62+,63+,64+,65-,66-/m0/s1
InChIKey
ROTFJXJGMALZFN-SLKZRMDHSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-[[6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]amino]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1020.7894 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.7967 393.0
[M+Na]+ 1043.7786 395.7
[M-H]- 1019.7821 391.7
[M+NH4]+ 1038.8232 392.8
[M+K]+ 1059.7526 376.7
[M+H-H2O]+ 1003.7867 377.3
[M+HCOO]- 1065.7876 391.5
[M+CH3COO]- 1079.8033 391.4
[M+Na-2H]- 1041.7641 406.3
[M]+ 1020.7889 405.4
[M]- 1020.7899 405.4
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

No patent data available for this compound.