PubChemLite - Momordicin ii (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C

InChI

InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3

InChIKey

WCYLDCDQWJYEPO-UHFFFAOYSA-N

Compound name

3,7-dihydroxy-4,4,13,14-tetramethyl-17-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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]+	635.41538	244.0
[M+Na]+	657.39732	244.9
[M+NH4]+	652.44192	250.8
[M+K]+	673.37126	238.4
[M-H]-	633.40082	242.6
[M+Na-2H]-	655.38277	240.2
[M]+	634.40755	243.6
[M]-	634.40865	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

244.0

[M+Na]+

657.39732

244.9

[M+NH4]+

652.44192

250.8

[M+K]+

673.37126

238.4

[M-H]-

633.40082

242.6

[M+Na-2H]-

655.38277

240.2

[M]+

634.40755

243.6

[M]-

634.40865

243.6

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

Momordicin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe