PubChemLite - Chembl137842 (C27H24N4O7)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)N)CO

InChI

InChI=1S/C27H24N4O7/c1-37-24-15(10-32)38-27(23(34)22(24)33)30-14-9-5-3-7-12(14)17-19-18(25(35)31(28)26(19)36)16-11-6-2-4-8-13(11)29-20(16)21(17)30/h2-9,15,22-24,27,29,32-34H,10,28H2,1H3

InChIKey

JHQWAUJPNCVQLC-UHFFFAOYSA-N

Compound name

13-amino-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

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]+	517.17178	216.4
[M+Na]+	539.15372	226.9
[M-H]-	515.15722	222.9
[M+NH4]+	534.19832	225.0
[M+K]+	555.12766	222.0
[M+H-H2O]+	499.16176	210.8
[M+HCOO]-	561.16270	225.6
[M+CH3COO]-	575.17835	223.8
[M+Na-2H]-	537.13917	213.1
[M]+	516.16395	222.1
[M]-	516.16505	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.17178

216.4

[M+Na]+

539.15372

226.9

[M-H]-

515.15722

222.9

[M+NH4]+

534.19832

225.0

[M+K]+

555.12766

222.0

[M+H-H2O]+

499.16176

210.8

[M+HCOO]-

561.16270

225.6

[M+CH3COO]-

575.17835

223.8

[M+Na-2H]-

537.13917

213.1

[M]+

516.16395

222.1

[M]-

516.16505

222.1

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

Chembl137842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe