CID 86576707

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

Structural Information

Molecular Formula
C30H44O4
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)O
InChI
InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21?,22?,23-,26+,27+,28-,29-,30+/m1/s1
InChIKey
BICZFYRWUHELRT-IMEURELLSA-N
Compound name
(4aS,6aS,6bR,9S,10R,12aS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-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

1
References

0
Patents

468.32397 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 213.3
[M+Na]+ 491.31319 219.4
[M-H]- 467.31669 214.7
[M+NH4]+ 486.35779 235.0
[M+K]+ 507.28713 213.5
[M+H-H2O]+ 451.32123 203.6
[M+HCOO]- 513.32217 212.4
[M+CH3COO]- 527.33782 218.4
[M+Na-2H]- 489.29864 214.5
[M]+ 468.32342 207.9
[M]- 468.32452 207.9
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.