CID 485710

(4as,6as,6br,10r,12as)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C30H46O3
SMILES
C[C@]12CC[C@H](C(C1CC[C@@]3(C2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O
InChI
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21?,22?,23-,27+,28-,29-,30+/m1/s1
InChIKey
XMOMYSSKYVFTKO-NPFOLJKPSA-N
Compound name
(4aS,6aS,6bR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.3447 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 211.4
[M+Na]+ 477.33392 217.5
[M-H]- 453.33742 212.9
[M+NH4]+ 472.37852 233.9
[M+K]+ 493.30786 211.3
[M+H-H2O]+ 437.34196 201.6
[M+HCOO]- 499.34290 210.4
[M+CH3COO]- 513.35855 216.7
[M+Na-2H]- 475.31937 212.1
[M]+ 454.34415 205.1
[M]- 454.34525 205.1
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.