CID 463459

150840-29-2

Structural Information

Molecular Formula
C38H63NO4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)O
InChI
InChI=1S/C38H63NO4/c1-25(2)26-16-21-38(33(43)39-24-12-10-8-9-11-13-31(41)42)23-22-36(6)27(32(26)38)14-15-29-35(5)19-18-30(40)34(3,4)28(35)17-20-37(29,36)7/h26-30,32,40H,1,8-24H2,2-7H3,(H,39,43)(H,41,42)/t26-,27+,28-,29+,30-,32+,35-,36+,37+,38-/m0/s1
InChIKey
BBBZHWUAVJQHOG-HFQKFOCCSA-N
Compound name
8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

597.4757 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.48298 247.1
[M+Na]+ 620.46492 246.0
[M-H]- 596.46842 245.0
[M+NH4]+ 615.50952 262.8
[M+K]+ 636.43886 239.1
[M+H-H2O]+ 580.47296 240.6
[M+HCOO]- 642.47390 241.6
[M+CH3COO]- 656.48955 264.4
[M+Na-2H]- 618.45037 239.7
[M]+ 597.47515 239.9
[M]- 597.47625 239.9
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

No patent data available for this compound.