CID 3052089

Glycinamide, 1-((phenylmethoxy)carbonyl)-l-prolyl-n-(4-(bis(2-chloroethyl)amino)phenyl)-

Structural Information

Molecular Formula
C25H30Cl2N4O4
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)NC(=O)CNC3=CC=C(C=C3)N(CCCl)CCCl
InChI
InChI=1S/C25H30Cl2N4O4/c26-12-15-30(16-13-27)21-10-8-20(9-11-21)28-17-23(32)29-24(33)22-7-4-14-31(22)25(34)35-18-19-5-2-1-3-6-19/h1-3,5-6,8-11,22,28H,4,7,12-18H2,(H,29,32,33)/t22-/m0/s1
InChIKey
ITNVMJCBTBLAPG-QFIPXVFZSA-N
Compound name
benzyl (2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1644 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17168 223.5
[M+Na]+ 543.15362 224.4
[M-H]- 519.15712 231.1
[M+NH4]+ 538.19822 230.1
[M+K]+ 559.12756 219.5
[M+H-H2O]+ 503.16166 213.5
[M+HCOO]- 565.16260 234.7
[M+CH3COO]- 579.17825 247.2
[M+Na-2H]- 541.13907 219.4
[M]+ 520.16385 227.8
[M]- 520.16495 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.