PubChemLite - Monoglucuronide f (C36H56O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)

InChIKey

IUCHKMAZAWJNBJ-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]-3,4,5-trihydroxyoxane-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]+	633.39974	238.5
[M+Na]+	655.38168	241.1
[M+NH4]+	650.42628	249.3
[M+K]+	671.35562	228.8
[M-H]-	631.38518	239.1
[M+Na-2H]-	653.36713	238.8
[M]+	632.39191	239.4
[M]-	632.39301	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.39974

238.5

[M+Na]+

655.38168

241.1

[M+NH4]+

650.42628

249.3

[M+K]+

671.35562

228.8

[M-H]-

631.38518

239.1

[M+Na-2H]-

653.36713

238.8

[M]+

632.39191

239.4

[M]-

632.39301

239.4

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

Monoglucuronide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe