PubChemLite - Methyl 3b-hydroxy-13(18)-oleanen-28-oate (C33H52O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2(C3CCC4=C5CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=O)OC)(C)C)C

InChI

InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

InChIKey

VNBZCSKDIGCTNO-UHFFFAOYSA-N

Compound name

methyl 10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate

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]+	513.39382	222.1
[M+Na]+	535.37576	226.2
[M-H]-	511.37926	224.7
[M+NH4]+	530.42036	243.2
[M+K]+	551.34970	222.1
[M+H-H2O]+	495.38380	211.7
[M+HCOO]-	557.38474	220.7
[M+CH3COO]-	571.40039	248.8
[M+Na-2H]-	533.36121	220.8
[M]+	512.38599	218.3
[M]-	512.38709	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.39382

222.1

[M+Na]+

535.37576

226.2

[M-H]-

511.37926

224.7

[M+NH4]+

530.42036

243.2

[M+K]+

551.34970

222.1

[M+H-H2O]+

495.38380

211.7

[M+HCOO]-

557.38474

220.7

[M+CH3COO]-

571.40039

248.8

[M+Na-2H]-

533.36121

220.8

[M]+

512.38599

218.3

[M]-

512.38709

218.3

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

Methyl 3b-hydroxy-13(18)-oleanen-28-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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