CID 171121350

Uncariursanic acid

Structural Information

Molecular Formula
C31H48O7
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]([C@@]5(C)C(=O)OC)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C31H48O7/c1-17-10-13-31(24(34)35)15-14-27(3)18(22(31)30(17,6)37)8-9-20-26(2)12-11-21(33)29(5,25(36)38-7)23(26)19(32)16-28(20,27)4/h8,17,19-23,32-33,37H,9-16H2,1-7H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey
ZIAIMJUMJYHIDX-XAXDIXKMSA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9S,10S,12aR,14bS)-1,8,10-trihydroxy-9-methoxycarbonyl-1,2,6a,6b,9,12a-hexamethyl-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
1
Annotation Hits

1
References

0
Patents

532.34 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.34728 224.9
[M+Na]+ 555.32922 229.6
[M-H]- 531.33272 223.1
[M+NH4]+ 550.37382 243.0
[M+K]+ 571.30316 226.4
[M+H-H2O]+ 515.33726 218.6
[M+HCOO]- 577.33820 218.4
[M+CH3COO]- 591.35385 245.9
[M+Na-2H]- 553.31467 224.7
[M]+ 532.33945 220.5
[M]- 532.34055 220.5
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.