CID 470641

3-o-glutaryl-ursolic acid, dimethyl ester

Structural Information

Molecular Formula
C37H58O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCCC(=O)OC)C)C)C2[C@H]1C)C)C(=O)OC
InChI
InChI=1S/C37H58O6/c1-23-15-20-37(32(40)42-9)22-21-35(6)25(31(37)24(23)2)13-14-27-34(5)18-17-28(43-30(39)12-10-11-29(38)41-8)33(3,4)26(34)16-19-36(27,35)7/h13,23-24,26-28,31H,10-12,14-22H2,1-9H3/t23-,24+,26?,27?,28+,31?,34+,35-,36-,37+/m1/s1
InChIKey
KSGBJSCZGKCZHC-ZOBZGNMMSA-N
Compound name
5-O-[(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-O-methyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

598.42334 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43062 241.8
[M+Na]+ 621.41256 243.0
[M-H]- 597.41606 243.0
[M+NH4]+ 616.45716 257.3
[M+K]+ 637.38650 240.2
[M+H-H2O]+ 581.42060 232.3
[M+HCOO]- 643.42154 238.1
[M+CH3COO]- 657.43719 265.1
[M+Na-2H]- 619.39801 237.4
[M]+ 598.42279 240.5
[M]- 598.42389 240.5
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.