CID 86576706

(4as,6as,6br,9r,10r,12as)-10-hydroxy-9-(hydroxymethyl)-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
C30H46O4
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)CO)O
InChI
InChI=1S/C30H46O4/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/h7-8,21-23,31-32H,9-18H2,1-6H3,(H,33,34)/t21?,22?,23-,26+,27+,28-,29-,30+/m1/s1
InChIKey
ZMKQRHHJEZOFLT-IMEURELLSA-N
Compound name
(4aS,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-(hydroxymethyl)-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

470.3396 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 216.1
[M+Na]+ 493.32882 221.6
[M-H]- 469.33232 216.2
[M+NH4]+ 488.37342 237.2
[M+K]+ 509.30276 215.7
[M+H-H2O]+ 453.33686 206.9
[M+HCOO]- 515.33780 213.6
[M+CH3COO]- 529.35345 220.5
[M+Na-2H]- 491.31427 217.0
[M]+ 470.33905 209.9
[M]- 470.34015 209.9
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.