PubChemLite - Delta-maslinic acid methyl ester (C31H50O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)OC)C

InChI

InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3

InChIKey

WUGPMNNYJCMJOJ-UHFFFAOYSA-N

Compound name

methyl 10,11-dihydroxy-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]+	487.37818	217.7
[M+Na]+	509.36012	223.0
[M-H]-	485.36362	218.6
[M+NH4]+	504.40472	239.0
[M+K]+	525.33406	217.8
[M+H-H2O]+	469.36816	208.5
[M+HCOO]-	531.36910	214.8
[M+CH3COO]-	545.38475	241.1
[M+Na-2H]-	507.34557	217.2
[M]+	486.37035	212.1
[M]-	486.37145	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.37818

217.7

[M+Na]+

509.36012

223.0

[M-H]-

485.36362

218.6

[M+NH4]+

504.40472

239.0

[M+K]+

525.33406

217.8

[M+H-H2O]+

469.36816

208.5

[M+HCOO]-

531.36910

214.8

[M+CH3COO]-

545.38475

241.1

[M+Na-2H]-

507.34557

217.2

[M]+

486.37035

212.1

[M]-

486.37145

212.1

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

Delta-maslinic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe