CID 3052088

Glycinamide, d-phenylalanyl-l-prolyl-l-leucylglycyl-l-prolyl-n-(4-(bis(2-chloroethyl)amino)phenyl)-

Structural Information

Molecular Formula
C39H54Cl2N8O6
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)[C@@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C39H54Cl2N8O6/c1-26(2)22-31(45-37(53)33-11-7-19-49(33)39(55)30(42)23-27-8-4-3-5-9-27)36(52)44-25-35(51)48-18-6-10-32(48)38(54)46-34(50)24-43-28-12-14-29(15-13-28)47(20-16-40)21-17-41/h3-5,8-9,12-15,26,30-33,43H,6-7,10-11,16-25,42H2,1-2H3,(H,44,52)(H,45,53)(H,46,50,54)/t30-,31+,32+,33+/m1/s1
InChIKey
RPJWRQAISMFCQW-GJBCSVNNSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]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

800.3543 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36158 248.0
[M+Na]+ 823.34352 251.4
[M-H]- 799.34702 250.6
[M+NH4]+ 818.38812 251.6
[M+K]+ 839.31746 249.8
[M+H-H2O]+ 783.35156 226.1
[M+HCOO]- 845.35250 252.5
[M+CH3COO]- 859.36815 305.9
[M+Na-2H]- 821.32897 275.1
[M]+ 800.35375 285.1
[M]- 800.35485 285.1
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.