PubChemLite - 3-o-(6'-o-methyladipoyl)oleanolic acid methyl ester (C38H60O6)

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)CCCCC(=O)OC

InChI

InChI=1S/C38H60O6/c1-33(2)20-22-38(32(41)43-9)23-21-36(6)25(26(38)24-33)14-15-28-35(5)18-17-29(34(3,4)27(35)16-19-37(28,36)7)44-31(40)13-11-10-12-30(39)42-8/h14,26-29H,10-13,15-24H2,1-9H3/t26?,27?,28?,29-,35-,36+,37+,38-/m0/s1

InChIKey

WUJXIEFQWRMXLQ-KACBEXEZSA-N

Compound name

6-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 hexanedioate

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]+	613.44624	244.0
[M+Na]+	635.42818	245.5
[M-H]-	611.43168	245.0
[M+NH4]+	630.47278	260.6
[M+K]+	651.40212	242.7
[M+H-H2O]+	595.43622	234.1
[M+HCOO]-	657.43716	240.1
[M+CH3COO]-	671.45281	265.7
[M+Na-2H]-	633.41363	241.0
[M]+	612.43841	243.4
[M]-	612.43951	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.44624

244.0

[M+Na]+

635.42818

245.5

[M-H]-

611.43168

245.0

[M+NH4]+

630.47278

260.6

[M+K]+

651.40212

242.7

[M+H-H2O]+

595.43622

234.1

[M+HCOO]-

657.43716

240.1

[M+CH3COO]-

671.45281

265.7

[M+Na-2H]-

633.41363

241.0

[M]+

612.43841

243.4

[M]-

612.43951

243.4

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

3-o-(6'-o-methyladipoyl)oleanolic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe