CID 3052080

68426-94-8

Structural Information

Molecular Formula
C25H38Cl2N6O4
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(=O)CNC2=CC=C(C=C2)N(CCCl)CCCl)N
InChI
InChI=1S/C25H38Cl2N6O4/c1-17(2)14-20(28)24(36)30-16-23(35)33-11-3-4-21(33)25(37)31-22(34)15-29-18-5-7-19(8-6-18)32(12-9-26)13-10-27/h5-8,17,20-21,29H,3-4,9-16,28H2,1-2H3,(H,30,36)(H,31,34,37)/t20-,21-/m0/s1
InChIKey
ZAIOOTOYXZEQKV-SFTDATJTSA-N
Compound name
(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]-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

556.23315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24043 235.7
[M+Na]+ 579.22237 233.4
[M-H]- 555.22587 239.8
[M+NH4]+ 574.26697 240.4
[M+K]+ 595.19631 230.6
[M+H-H2O]+ 539.23041 227.2
[M+HCOO]- 601.23135 244.8
[M+CH3COO]- 615.24700 263.0
[M+Na-2H]- 577.20782 226.7
[M]+ 556.23260 237.7
[M]- 556.23370 237.7
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.