PubChemLite - 19269-59-1 (C24H27N3O11)

Structural Information

Molecular Formula

SMILES

C=C1C(C2=C(C(C1(CC=O)O)(CC=O)O)C(C3=C(C(=CN32)NC(=C)CC(=O)O)O)(CO)NC=O)(CC=O)O

InChI

InChI=1S/C24H27N3O11/c1-13(9-16(33)34)26-15-10-27-19(17(15)35)21(11-31,25-12-32)18-20(27)22(36,3-6-28)14(2)23(37,4-7-29)24(18,38)5-8-30/h6-8,10,12,26,31,35-38H,1-5,9,11H2,(H,25,32)(H,33,34)

InChIKey

IVUBACHNFORGRP-UHFFFAOYSA-N

Compound name

3-[[4-formamido-3,5,6,8-tetrahydroxy-4-(hydroxymethyl)-7-methylidene-5,6,8-tris(2-oxoethyl)pyrrolo[1,2-a]indol-2-yl]amino]but-3-enoic 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]+	534.17183	198.0
[M+Na]+	556.15377	202.6
[M-H]-	532.15727	196.2
[M+NH4]+	551.19837	199.7
[M+K]+	572.12771	198.8
[M+H-H2O]+	516.16181	184.1
[M+HCOO]-	578.16275	202.2
[M+CH3COO]-	592.17840	243.8
[M+Na-2H]-	554.13922	213.3
[M]+	533.16400	205.4
[M]-	533.16510	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.17183

198.0

[M+Na]+

556.15377

202.6

[M-H]-

532.15727

196.2

[M+NH4]+

551.19837

199.7

[M+K]+

572.12771

198.8

[M+H-H2O]+

516.16181

184.1

[M+HCOO]-

578.16275

202.2

[M+CH3COO]-

592.17840

243.8

[M+Na-2H]-

554.13922

213.3

[M]+

533.16400

205.4

[M]-

533.16510

205.4

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

19269-59-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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