CID 3052087

68427-01-0

Structural Information

Molecular Formula
C44H62Cl2N8O8
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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H62Cl2N8O8/c1-29(2)25-33(49-40(58)36-14-10-22-54(36)42(60)34(26-30-11-7-6-8-12-30)50-43(61)62-44(3,4)5)39(57)48-28-38(56)53-21-9-13-35(53)41(59)51-37(55)27-47-31-15-17-32(18-16-31)52(23-19-45)24-20-46/h6-8,11-12,15-18,29,33-36,47H,9-10,13-14,19-28H2,1-5H3,(H,48,57)(H,49,58)(H,50,61)(H,51,55,59)/t33-,34+,35-,36-/m0/s1
InChIKey
MEOQDYBINBDIJG-WLPVSNDTSA-N
Compound name
tert-butyl N-[(2R)-1-[(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]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.40674 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.41402 254.8
[M+Na]+ 923.39596 261.7
[M+NH4]+ 918.44056 260.9
[M+K]+ 939.36990 255.8
[M-H]- 899.39946 255.3
[M+Na-2H]- 921.38141 272.1
[M]+ 900.40619 259.4
[M]- 900.40729 259.4
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.