CID 71597391

Triterpenoids

Structural Information

Molecular Formula
C29H44O5
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)O)O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1
InChIKey
WYJAKKNMIDWZKG-VJZIOILKSA-N
Compound name
(4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17477
References

0
Patents

472.31888 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.32616 215.0
[M+Na]+ 495.30810 221.4
[M-H]- 471.31160 214.3
[M+NH4]+ 490.35270 235.7
[M+K]+ 511.28204 216.0
[M+H-H2O]+ 455.31614 207.2
[M+HCOO]- 517.31708 211.5
[M+CH3COO]- 531.33273 219.5
[M+Na-2H]- 493.29355 216.4
[M]+ 472.31833 209.2
[M]- 472.31943 209.2
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.