CID 510095

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

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@@H]1CC[C@@]2(CCC3C(=CCC4[C@]3(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C2[C@H]1C)C(=O)O
InChI
InChI=1S/C29H46O3/c1-17-9-15-29(25(31)32)16-10-20-19(24(29)18(17)2)7-8-22-27(20,5)13-11-21-26(3,4)23(30)12-14-28(21,22)6/h7,17-18,20-24,30H,8-16H2,1-6H3,(H,31,32)/t17-,18+,20?,21?,22?,23-,24?,27+,28+,29+/m1/s1
InChIKey
NZFQEZMPDNBQMO-XWCNXSCYSA-N
Compound name
(1S,2R,4aS,6bR,10R,12aR)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.3447 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 211.5
[M+Na]+ 465.33392 215.0
[M-H]- 441.33742 212.2
[M+NH4]+ 460.37852 230.9
[M+K]+ 481.30786 208.7
[M+H-H2O]+ 425.34196 202.5
[M+HCOO]- 487.34290 209.0
[M+CH3COO]- 501.35855 215.9
[M+Na-2H]- 463.31937 208.7
[M]+ 442.34415 202.1
[M]- 442.34525 202.1
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.