CID 483525

3-o-diglyoryl-ursolic acid

Structural Information

Molecular Formula
C34H52O7
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)COCC(=O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C34H52O7/c1-20-10-15-34(29(38)39)17-16-32(6)22(28(34)21(20)2)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h8,20-21,23-25,28H,9-19H2,1-7H3,(H,35,36)(H,38,39)/t20-,21+,23+,24-,25+,28+,31+,32-,33-,34+/m1/s1
InChIKey
NMOQMDYIPHDFRZ-NLNDANQGSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-(carboxymethoxy)acetyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.3713 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.37858 234.7
[M+Na]+ 595.36052 236.3
[M-H]- 571.36402 233.9
[M+NH4]+ 590.40512 249.9
[M+K]+ 611.33446 233.6
[M+H-H2O]+ 555.36856 227.0
[M+HCOO]- 617.36950 229.2
[M+CH3COO]- 631.38515 256.8
[M+Na-2H]- 593.34597 231.8
[M]+ 572.37075 231.4
[M]- 572.37185 231.4
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.