CID 463455

174740-42-2

Structural Information

Molecular Formula
C34H55NO4
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)NCCCC(=O)O
InChI
InChI=1S/C34H55NO4/c1-21(2)22-12-17-34(29(39)35-20-8-9-27(37)38)19-18-32(6)23(28(22)34)10-11-25-31(5)15-14-26(36)30(3,4)24(31)13-16-33(25,32)7/h22-26,28,36H,1,8-20H2,2-7H3,(H,35,39)(H,37,38)/t22-,23+,24-,25+,26-,28+,31-,32+,33+,34-/m0/s1
InChIKey
YHNISVRBGHMCLY-YYUWZDJZSA-N
Compound name
4-[[(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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

541.4131 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.42038 232.2
[M+Na]+ 564.40232 233.0
[M-H]- 540.40582 231.2
[M+NH4]+ 559.44692 250.4
[M+K]+ 580.37626 226.6
[M+H-H2O]+ 524.41036 226.3
[M+HCOO]- 586.41130 228.2
[M+CH3COO]- 600.42695 253.6
[M+Na-2H]- 562.38777 226.6
[M]+ 541.41255 224.1
[M]- 541.41365 224.1
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.