PubChemLite - Melphalan flufenamide (C24H30Cl2FN3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](CC2=CC=C(C=C2)N(CCCl)CCCl)N

InChI

InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1

InChIKey

YQZNKYXGZSVEHI-VXKWHMMOSA-N

Compound name

ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

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]+	498.17211	214.8
[M+Na]+	520.15405	222.9
[M+NH4]+	515.19865	218.9
[M+K]+	536.12799	216.5
[M-H]-	496.15755	216.7
[M+Na-2H]-	518.13950	218.6
[M]+	497.16428	216.6
[M]-	497.16538	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17211

214.8

[M+Na]+

520.15405

222.9

[M+NH4]+

515.19865

218.9

[M+K]+

536.12799

216.5

[M-H]-

496.15755

216.7

[M+Na-2H]-

518.13950

218.6

[M]+

497.16428

216.6

[M]-

497.16538

216.6

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

Melphalan flufenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe