PubChemLite - Momordin ie (C46H72O17)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C46H72O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)21(22(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)60-39-35(63-38-31(52)29(50)24(48)20-59-38)33(32(53)34(62-39)36(54)55)61-37-30(51)28(49)23(47)19-58-37/h8,22-35,37-39,47-53H,9-20H2,1-7H3,(H,54,55)(H,56,57)

InChIKey

XQGKHFSVPNPHAB-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-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]+	897.48418	302.2
[M+Na]+	919.46612	303.0
[M-H]-	895.46962	297.5
[M+NH4]+	914.51072	301.8
[M+K]+	935.44006	293.7
[M+H-H2O]+	879.47416	294.5
[M+HCOO]-	941.47510	302.5
[M+CH3COO]-	955.49075	304.9
[M+Na-2H]-	917.45157	325.9
[M]+	896.47635	306.2
[M]-	896.47745	306.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.48418

302.2

[M+Na]+

919.46612

303.0

[M-H]-

895.46962

297.5

[M+NH4]+

914.51072

301.8

[M+K]+

935.44006

293.7

[M+H-H2O]+

879.47416

294.5

[M+HCOO]-

941.47510

302.5

[M+CH3COO]-

955.49075

304.9

[M+Na-2H]-

917.45157

325.9

[M]+

896.47635

306.2

[M]-

896.47745

306.2

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

Momordin ie

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe