CID 131752251

18-dehydroursolic acid 3-arabinoside

Structural Information

Molecular Formula
C35H54O7
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)C2=C1C)C)C(=O)O
InChI
InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/m1/s1
InChIKey
GCGPCEUHJCFZIV-DRQOBSTJSA-N
Compound name
(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

586.38696 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.39424 240.9
[M+Na]+ 609.37618 243.6
[M-H]- 585.37968 241.9
[M+NH4]+ 604.42078 253.3
[M+K]+ 625.35012 241.1
[M+H-H2O]+ 569.38422 230.8
[M+HCOO]- 631.38516 231.2
[M+CH3COO]- 645.40081 242.3
[M+Na-2H]- 607.36163 237.4
[M]+ 586.38641 234.2
[M]- 586.38751 234.2
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.