CID 469744

(4as,6ar,8as,9r,12bs,14as)-2,2,6a,8a,9,12b,14a-heptamethyl-10-oxoicosahydropicene-4a(2h)-carboxylic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21?,22?,23?,26+,27-,28+,29-,30-/m0/s1
InChIKey
QZNNDFPVPLYXIF-XWAIPUFASA-N
Compound name
(4aS,6aS,6aR,8aS,9R,14aS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 210.8
[M+Na]+ 479.34957 215.4
[M-H]- 455.35307 212.5
[M+NH4]+ 474.39417 233.4
[M+K]+ 495.32351 209.6
[M+H-H2O]+ 439.35761 200.7
[M+HCOO]- 501.35855 208.4
[M+CH3COO]- 515.37420 215.5
[M+Na-2H]- 477.33502 209.9
[M]+ 456.35980 202.4
[M]- 456.36090 202.4
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.