CID 107774

83996-50-3

Structural Information

Molecular Formula
C30H40Cl2FN3O4S
SMILES
CCOC(=O)[C@H](CCSC)CC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N
InChI
InChI=1S/C30H40Cl2FN3O4S/c1-3-40-30(39)23(11-16-41-2)20-28(37)27(35-29(38)26(34)18-21-7-9-24(33)10-8-21)19-22-5-4-6-25(17-22)36(14-12-31)15-13-32/h4-10,17,23,26-27H,3,11-16,18-20,34H2,1-2H3,(H,35,38)/t23-,26+,27+/m1/s1
InChIKey
RJMAWZBXWIUSTF-NPAAKHOSSA-N
Compound name
ethyl (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

844
Patents

627.2101 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.21738 245.9
[M+Na]+ 650.19932 244.3
[M-H]- 626.20282 249.1
[M+NH4]+ 645.24392 248.3
[M+K]+ 666.17326 238.8
[M+H-H2O]+ 610.20736 236.9
[M+HCOO]- 672.20830 248.2
[M+CH3COO]- 686.22395 270.4
[M+Na-2H]- 648.18477 236.1
[M]+ 627.20955 254.7
[M]- 627.21065 254.7
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.