PubChemLite - Chembl1195225 (C25H31N7O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)CCOC2=C(C=C3C(=C2)N=C[C@@H]4CCCN4C3=O)OC

InChI

InChI=1S/C25H31N7O5/c1-31-14-15(10-19(31)24(34)28-7-5-22(26)27)30-23(33)6-9-37-21-12-18-17(11-20(21)36-2)25(35)32-8-3-4-16(32)13-29-18/h10-14,16H,3-9H2,1-2H3,(H3,26,27)(H,28,34)(H,30,33)/t16-/m0/s1

InChIKey

XXFIRANJKLETMU-INIZCTEOSA-N

Compound name

4-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-(3-amino-3-iminopropyl)-1-methylpyrrole-2-carboxamide

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]+	510.24596	222.2
[M+Na]+	532.22790	224.4
[M-H]-	508.23140	228.8
[M+NH4]+	527.27250	228.4
[M+K]+	548.20184	226.5
[M+H-H2O]+	492.23594	211.3
[M+HCOO]-	554.23688	238.8
[M+CH3COO]-	568.25253	252.9
[M+Na-2H]-	530.21335	219.1
[M]+	509.23813	221.2
[M]-	509.23923	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.24596

222.2

[M+Na]+

532.22790

224.4

[M-H]-

508.23140

228.8

[M+NH4]+

527.27250

228.4

[M+K]+

548.20184

226.5

[M+H-H2O]+

492.23594

211.3

[M+HCOO]-

554.23688

238.8

[M+CH3COO]-

568.25253

252.9

[M+Na-2H]-

530.21335

219.1

[M]+

509.23813

221.2

[M]-

509.23923

221.2

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

Chembl1195225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe