PubChemLite - 3-o-glutaryl-oleanolic acid, dimethyl ester (C37H58O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)OC(=O)CCCC(=O)OC

InChI

InChI=1S/C37H58O6/c1-32(2)19-21-37(31(40)42-9)22-20-35(6)24(25(37)23-32)13-14-27-34(5)17-16-28(43-30(39)12-10-11-29(38)41-8)33(3,4)26(34)15-18-36(27,35)7/h13,25-28H,10-12,14-23H2,1-9H3/t25?,26?,27?,28-,34-,35+,36+,37-/m0/s1

InChIKey

SQDVQVPXLZZXDV-WOEZGYBDSA-N

Compound name

5-O-[(3S,6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 1-O-methyl pentanedioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	599.43062	240.3
[M+Na]+	621.41256	242.2
[M-H]-	597.41606	241.5
[M+NH4]+	616.45716	257.5
[M+K]+	637.38650	239.5
[M+H-H2O]+	581.42060	230.5
[M+HCOO]-	643.42154	236.8
[M+CH3COO]-	657.43719	263.1
[M+Na-2H]-	619.39801	237.7
[M]+	598.42279	239.4
[M]-	598.42389	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.43062

240.3

[M+Na]+

621.41256

242.2

[M-H]-

597.41606

241.5

[M+NH4]+

616.45716

257.5

[M+K]+

637.38650

239.5

[M+H-H2O]+

581.42060

230.5

[M+HCOO]-

643.42154

236.8

[M+CH3COO]-

657.43719

263.1

[M+Na-2H]-

619.39801

237.7

[M]+

598.42279

239.4

[M]-

598.42389

239.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-o-glutaryl-oleanolic acid, dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe