CID 159970

Bryonolic acid

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O
InChI
InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
InChIKey
BHVJSLPLFOAMEV-UHIFYLTQSA-N
Compound name
(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

525
Patents

456.36035 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 212.6
[M+Na]+ 479.349568 217.6
[M-H]- 455.353074 213.5
[M+NH4]+ 474.394173 234.9
[M+K]+ 495.323508 211.6
[M+H-H2O]+ 439.357610 202.9
[M+HCOO]- 501.358551 210.0
[M+CH3COO]- 515.374201 217.2
[M+Na-2H]- 477.335016 212.3
[M]+ 456.35980142 204.8
[M]- 456.36089858 204.8
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.