CID 46211310

(4ar,5s,6ar,6as,6br,8ar,10s,12ar,14bs)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C29H44O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(=C)CC5)C(=O)O)O)C)C)(C)C)O
InChI
InChI=1S/C29H44O4/c1-17-9-14-29(24(32)33)19(15-17)18-7-8-21-26(4)12-11-22(30)25(2,3)20(26)10-13-27(21,5)28(18,6)16-23(29)31/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28+,29+/m0/s1
InChIKey
ZACYARXXVLYUTK-AZMJEEGDSA-N
Compound name
(4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.32397 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 212.4
[M+Na]+ 479.31319 217.1
[M-H]- 455.31669 212.1
[M+NH4]+ 474.35779 232.3
[M+K]+ 495.28713 210.7
[M+H-H2O]+ 439.32123 204.1
[M+HCOO]- 501.32217 208.8
[M+CH3COO]- 515.33782 216.6
[M+Na-2H]- 477.29864 211.3
[M]+ 456.32342 203.3
[M]- 456.32452 203.3
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

No patent data available for this compound.