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 274.7
[M+Na]+ 810.31192 266.2
[M-H]- 786.31542 283.6
[M+NH4]+ 805.35652 269.7
[M+K]+ 826.28586 266.4
[M+H-H2O]+ 770.31996 264.8
[M+HCOO]- 832.32090 278.9
[M+CH3COO]- 846.33655 299.4
[M+Na-2H]- 808.29737 267.6
[M]+ 787.32215 278.5
[M]- 787.32325 278.5
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.