PubChemLite - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate (C31H48O4)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC

InChI

InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

InChIKey

YAXQAGGRDUKRGH-UHFFFAOYSA-N

Compound name

methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-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]+	485.36254	218.7
[M+Na]+	507.34448	224.1
[M-H]-	483.34798	219.8
[M+NH4]+	502.38908	239.9
[M+K]+	523.31842	218.7
[M+H-H2O]+	467.35252	208.8
[M+HCOO]-	529.35346	217.3
[M+CH3COO]-	543.36911	223.3
[M+Na-2H]-	505.32993	219.4
[M]+	484.35471	214.1
[M]-	484.35581	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.36254

218.7

[M+Na]+

507.34448

224.1

[M-H]-

483.34798

219.8

[M+NH4]+

502.38908

239.9

[M+K]+

523.31842

218.7

[M+H-H2O]+

467.35252

208.8

[M+HCOO]-

529.35346

217.3

[M+CH3COO]-

543.36911

223.3

[M+Na-2H]-

505.32993

219.4

[M]+

484.35471

214.1

[M]-

484.35581

214.1

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

Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe