PubChemLite - Harmol glucuronide (C18H18N2O7)

Structural Information

Molecular Formula

SMILES

CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1

InChIKey

CDBONOOLMKZYJF-PDHYLSHYSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1-methyl-9H-pyrido[3,4-b]indol-7-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]+	375.11868	183.6
[M+Na]+	397.10062	191.5
[M-H]-	373.10412	184.8
[M+NH4]+	392.14522	192.2
[M+K]+	413.07456	188.0
[M+H-H2O]+	357.10866	176.3
[M+HCOO]-	419.10960	192.8
[M+CH3COO]-	433.12525	191.8
[M+Na-2H]-	395.08607	183.9
[M]+	374.11085	184.0
[M]-	374.11195	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.11868

183.6

[M+Na]+

397.10062

191.5

[M-H]-

373.10412

184.8

[M+NH4]+

392.14522

192.2

[M+K]+

413.07456

188.0

[M+H-H2O]+

357.10866

176.3

[M+HCOO]-

419.10960

192.8

[M+CH3COO]-

433.12525

191.8

[M+Na-2H]-

395.08607

183.9

[M]+

374.11085

184.0

[M]-

374.11195

184.0

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

Harmol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe