CID 3052090

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

Structural Information

Molecular Formula
C38H51Cl2N7O7
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)NC(=O)[C@@H]3CCCN3C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H51Cl2N7O7/c1-26(2)22-30(43-36(51)32-11-7-19-47(32)38(53)54-25-27-8-4-3-5-9-27)35(50)42-24-34(49)46-18-6-10-31(46)37(52)44-33(48)23-41-28-12-14-29(15-13-28)45(20-16-39)21-17-40/h3-5,8-9,12-15,26,30-32,41H,6-7,10-11,16-25H2,1-2H3,(H,42,50)(H,43,51)(H,44,48,52)/t30-,31-,32-/m0/s1
InChIKey
KNFWRSJDOAVXHQ-CPCREDONSA-N
Compound name
benzyl (2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.3227 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.32998 267.7
[M+Na]+ 810.31192 266.9
[M+NH4]+ 805.35652 265.8
[M+K]+ 826.28586 269.4
[M-H]- 786.31542 269.6
[M+Na-2H]- 808.29737 268.0
[M]+ 787.32215 267.2
[M]- 787.32325 267.2
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.