CID 86576709

(4as,6as,6br,10r,12as,13r)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C31H50O4
SMILES
C[C@]12CC[C@H](C(C1CC[C@@]3(C2[C@@H](C=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)OC)C)(C)C)O
InChI
InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)34)16-14-29(6)19(20(31)18-26)17-21(35-8)24-28(5)11-10-23(32)27(3,4)22(28)9-12-30(24,29)7/h17,20-24,32H,9-16,18H2,1-8H3,(H,33,34)/t20?,21-,22?,23-,24?,28+,29-,30-,31+/m1/s1
InChIKey
XPGFAFLAVZYSFJ-GQSDHUNFSA-N
Compound name
(4aS,6aS,6bR,10R,12aS,13R)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-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

2
References

0
Patents

486.3709 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 217.4
[M+Na]+ 509.36012 222.6
[M-H]- 485.36362 218.3
[M+NH4]+ 504.40472 238.7
[M+K]+ 525.33406 217.5
[M+H-H2O]+ 469.36816 208.3
[M+HCOO]- 531.36910 214.5
[M+CH3COO]- 545.38475 241.7
[M+Na-2H]- 507.34557 217.0
[M]+ 486.37035 212.0
[M]- 486.37145 212.0
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.