CID 5279738

Schembl23054456

Structural Information

Molecular Formula
C29H40O4
SMILES
CC1=C(C(=O)C=C2C1=CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O
InChI
InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7,15,21-22,31H,8-14,16H2,1-6H3,(H,32,33)/t21?,22-,25-,26-,27+,28-,29+/m1/s1
InChIKey
DOAHZOHOUSQQFJ-BNRLVEOXSA-N
Compound name
(2R,4aS,6aR,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

452.29266 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.29994 209.1
[M+Na]+ 475.28188 216.0
[M-H]- 451.28538 211.1
[M+NH4]+ 470.32648 230.0
[M+K]+ 491.25582 210.0
[M+H-H2O]+ 435.28992 199.8
[M+HCOO]- 497.29086 209.9
[M+CH3COO]- 511.30651 215.0
[M+Na-2H]- 473.26733 210.1
[M]+ 452.29211 204.3
[M]- 452.29321 204.3
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

patents stripe