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 259.0
[M+Na]+ 923.39596 261.9
[M-H]- 899.39946 262.9
[M+NH4]+ 918.44056 262.5
[M+K]+ 939.36990 258.3
[M+H-H2O]+ 883.40400 236.2
[M+HCOO]- 945.40494 263.3
[M+CH3COO]- 959.42059 320.8
[M+Na-2H]- 921.38141 287.1
[M]+ 900.40619 295.7
[M]- 900.40729 295.7
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.