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]+ 473.36254 217.5
[M+Na]+ 495.34448 222.2
[M-H]- 471.34798 217.5
[M+NH4]+ 490.38908 238.9
[M+K]+ 511.31842 215.7
[M+H-H2O]+ 455.35252 211.9
[M+HCOO]- 517.35346 214.7
[M+CH3COO]- 531.36911 237.4
[M+Na-2H]- 493.32993 213.6
[M]+ 472.35471 211.0
[M]- 472.35581 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.