CID 470601

(4as,6ar,6br,10s,12ar)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)CO)C)(C)C)O
InChI
InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20?,21?,22?,23-,27-,28+,29-,30-/m0/s1
InChIKey
ADBMMSFXIFGNAX-KWKPSJMASA-N
Compound name
(4aS,6aR,6bR,10S,12aR)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-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

1
References

3
Patents

472.35526 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 217.2
[M+Na]+ 495.34448 221.8
[M-H]- 471.34798 216.7
[M+NH4]+ 490.38908 238.1
[M+K]+ 511.31842 215.9
[M+H-H2O]+ 455.35252 208.2
[M+HCOO]- 517.35346 213.2
[M+CH3COO]- 531.36911 221.0
[M+Na-2H]- 493.32993 217.1
[M]+ 472.35471 209.6
[M]- 472.35581 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.