PubChemLite - Chembl137907 (C28H24N4O8)

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)NC=O)CO

InChI

InChI=1S/C28H24N4O8/c1-39-25-16(10-33)40-28(24(36)23(25)35)31-15-9-5-3-7-13(15)18-20-19(26(37)32(27(20)38)29-11-34)17-12-6-2-4-8-14(12)30-21(17)22(18)31/h2-9,11,16,23-25,28,30,33,35-36H,10H2,1H3,(H,29,34)

InChIKey

QLKZDIZWFRTXEH-UHFFFAOYSA-N

Compound name

N-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-12,14-dioxo-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-nonaen-13-yl]formamide

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]+	545.16668	220.4
[M+Na]+	567.14862	229.8
[M-H]-	543.15212	227.0
[M+NH4]+	562.19322	227.6
[M+K]+	583.12256	225.6
[M+H-H2O]+	527.15666	214.5
[M+HCOO]-	589.15760	229.9
[M+CH3COO]-	603.17325	227.3
[M+Na-2H]-	565.13407	218.0
[M]+	544.15885	227.6
[M]-	544.15995	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16668

220.4

[M+Na]+

567.14862

229.8

[M-H]-

543.15212

227.0

[M+NH4]+

562.19322

227.6

[M+K]+

583.12256

225.6

[M+H-H2O]+

527.15666

214.5

[M+HCOO]-

589.15760

229.9

[M+CH3COO]-

603.17325

227.3

[M+Na-2H]-

565.13407

218.0

[M]+

544.15885

227.6

[M]-

544.15995

227.6

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

Chembl137907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe