PubChemLite - 787632-66-0 (C31H34Cl2IN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=C(C=C1)Cl)N)N2[C@H](C(=O)N(C3=C(C2=O)C=C(C=C3)I)CCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H34Cl2IN5O2/c1-20(25-10-8-23(33)18-27(25)35)39-29(21-4-6-22(32)7-5-21)31(41)38(13-3-12-37-16-14-36(2)15-17-37)28-11-9-24(34)19-26(28)30(39)40/h4-11,18-20,29H,3,12-17,35H2,1-2H3/t20-,29+/m1/s1

InChIKey

NUKCQDDVORQLDB-OLILMLBXSA-N

Compound name

(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepine-2,5-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]+	706.12068	242.8
[M+Na]+	728.10262	243.7
[M-H]-	704.10612	242.2
[M+NH4]+	723.14722	238.9
[M+K]+	744.07656	245.2
[M+H-H2O]+	688.11066	224.3
[M+HCOO]-	750.11160	238.6
[M+CH3COO]-	764.12725	242.4
[M+Na-2H]-	726.08807	226.5
[M]+	705.11285	237.7
[M]-	705.11395	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.12068

242.8

[M+Na]+

728.10262

243.7

[M-H]-

704.10612

242.2

[M+NH4]+

723.14722

238.9

[M+K]+

744.07656

245.2

[M+H-H2O]+

688.11066

224.3

[M+HCOO]-

750.11160

238.6

[M+CH3COO]-

764.12725

242.4

[M+Na-2H]-

726.08807

226.5

[M]+

705.11285

237.7

[M]-

705.11395

237.7

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

787632-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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