CID 21672636

130289-31-5

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
InChIKey
JPGOJQJBPLCRQP-RLLACWQESA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

488.3502 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 217.9
[M+Na]+ 511.339418 223.7
[M-H]- 487.342924 216.7
[M+NH4]+ 506.384023 238.2
[M+K]+ 527.313358 218.5
[M+H-H2O]+ 471.347460 210.8
[M+HCOO]- 533.348401 212.5
[M+CH3COO]- 547.364051 238.9
[M+Na-2H]- 509.324866 217.7
[M]+ 488.34965142 211.4
[M]- 488.35074858 211.4
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.