PubChemLite - Momordin ia (C42H66O13)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)

InChIKey

YLACYPLYIMKUHI-UHFFFAOYSA-N

Compound name

10-[3,5-dihydroxy-6-methoxycarbonyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	779.45758	281.3
[M+Na]+	801.43952	283.3
[M-H]-	777.44302	277.0
[M+NH4]+	796.48412	281.2
[M+K]+	817.41346	271.8
[M+H-H2O]+	761.44756	271.0
[M+HCOO]-	823.44850	282.4
[M+CH3COO]-	837.46415	285.4
[M+Na-2H]-	799.42497	303.8
[M]+	778.44975	286.6
[M]-	778.45085	286.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.45758

281.3

[M+Na]+

801.43952

283.3

[M-H]-

777.44302

277.0

[M+NH4]+

796.48412

281.2

[M+K]+

817.41346

271.8

[M+H-H2O]+

761.44756

271.0

[M+HCOO]-

823.44850

282.4

[M+CH3COO]-

837.46415

285.4

[M+Na-2H]-

799.42497

303.8

[M]+

778.44975

286.6

[M]-

778.45085

286.6

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

Momordin ia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe