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 237.8
[M+Na]+ 609.37618 243.5
[M+NH4]+ 604.42078 249.6
[M+K]+ 625.35012 230.0
[M-H]- 585.37968 240.7
[M+Na-2H]- 607.36163 238.5
[M]+ 586.38641 239.9
[M]- 586.38751 239.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.