CID 3052082

Glycyl-l-prolyl-n-(4-(bis(2-chloroethyl)amino)phenyl)glycinamide mono(trifluoroacetate)

Structural Information

Molecular Formula
C19H27Cl2N5O3
SMILES
C1C[C@H](N(C1)C(=O)CN)C(=O)NC(=O)CNC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C19H27Cl2N5O3/c20-7-10-25(11-8-21)15-5-3-14(4-6-15)23-13-17(27)24-19(29)16-2-1-9-26(16)18(28)12-22/h3-6,16,23H,1-2,7-13,22H2,(H,24,27,29)/t16-/m0/s1
InChIKey
WLNGOVWIQCZPPP-INIZCTEOSA-N
Compound name
(2S)-1-(2-aminoacetyl)-N-[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1491 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15638 206.5
[M+Na]+ 466.13832 208.2
[M-H]- 442.14182 211.0
[M+NH4]+ 461.18292 216.2
[M+K]+ 482.11226 203.7
[M+H-H2O]+ 426.14636 198.1
[M+HCOO]- 488.14730 218.6
[M+CH3COO]- 502.16295 237.4
[M+Na-2H]- 464.12377 202.1
[M]+ 443.14855 207.8
[M]- 443.14965 207.8
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.