PubChemLite - Momordicoside e (C37H60O12)

Structural Information

Molecular Formula

SMILES

CC(C=O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C

InChI

InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3

InChIKey

JSJMNXVHBCPZCJ-UHFFFAOYSA-N

Compound name

2-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal

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]+	697.41573	256.2
[M+Na]+	719.39767	259.2
[M-H]-	695.40117	252.1
[M+NH4]+	714.44227	256.8
[M+K]+	735.37161	254.4
[M+H-H2O]+	679.40571	246.3
[M+HCOO]-	741.40665	258.4
[M+CH3COO]-	755.42230	262.0
[M+Na-2H]-	717.38312	277.1
[M]+	696.40790	259.6
[M]-	696.40900	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.41573

256.2

[M+Na]+

719.39767

259.2

[M-H]-

695.40117

252.1

[M+NH4]+

714.44227

256.8

[M+K]+

735.37161

254.4

[M+H-H2O]+

679.40571

246.3

[M+HCOO]-

741.40665

258.4

[M+CH3COO]-

755.42230

262.0

[M+Na-2H]-

717.38312

277.1

[M]+

696.40790

259.6

[M]-

696.40900

259.6

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

Momordicoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe