PubChemLite - Momordin i (C41H64O13)

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)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)

InChIKey

HWYBGIDROCYPOE-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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-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]+	765.44198	278.0
[M+Na]+	787.42392	279.9
[M-H]-	763.42742	273.5
[M+NH4]+	782.46852	277.8
[M+K]+	803.39786	269.1
[M+H-H2O]+	747.43196	267.7
[M+HCOO]-	809.43290	279.1
[M+CH3COO]-	823.44855	282.1
[M+Na-2H]-	785.40937	300.5
[M]+	764.43415	283.1
[M]-	764.43525	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.44198

278.0

[M+Na]+

787.42392

279.9

[M-H]-

763.42742

273.5

[M+NH4]+

782.46852

277.8

[M+K]+

803.39786

269.1

[M+H-H2O]+

747.43196

267.7

[M+HCOO]-

809.43290

279.1

[M+CH3COO]-

823.44855

282.1

[M+Na-2H]-

785.40937

300.5

[M]+

764.43415

283.1

[M]-

764.43525

283.1

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

Momordin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe