CID 170990724

Chebi:231460

Structural Information

Molecular Formula
C30H48O4
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)C
InChI
InChI=1S/C30H48O4/c1-17(2)18-8-10-22-26(18,3)14-15-28(5)20-9-11-23-27(4,19(20)12-13-29(22,28)6)16-21(31)24(32)30(23,7)25(33)34/h9,17-19,21-24,31-32H,8,10-16H2,1-7H3,(H,33,34)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29+,30+/m1/s1
InChIKey
XQMZDRVRGJBBML-ZFOSFCLZSA-N
Compound name
(3R,3aR,5aS,7aR,8S,9R,10R,11aR,11bR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 217.5
[M+Na]+ 495.344478 222.2
[M-H]- 471.347984 217.5
[M+NH4]+ 490.389083 238.9
[M+K]+ 511.318418 215.7
[M+H-H2O]+ 455.352520 211.9
[M+HCOO]- 517.353461 214.7
[M+CH3COO]- 531.369111 237.4
[M+Na-2H]- 493.329926 213.6
[M]+ 472.35471142 211.0
[M]- 472.35580858 211.0
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.