CID 461661

(2r,4s)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[2-[[(2r,4s)-2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxo-1-[[2-(2-pyridyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C47H55Cl2N9O6S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)C(C(=O)NCC5=C(C=C(C=C5)Cl)Cl)NC(=O)CC6=CC=CC=N6)(C)C)C
InChI
InChI=1S/C47H55Cl2N9O6S2/c1-46(2)38(57-44(65-46)36(40(61)53-26-29-15-9-6-10-16-29)55-34(59)23-28-13-7-5-8-14-28)42(63)51-21-22-52-43(64)39-47(3,4)66-45(58-39)37(56-35(60)25-32-17-11-12-20-50-32)41(62)54-27-30-18-19-31(48)24-33(30)49/h5-20,24,36-39,44-45,57-58H,21-23,25-27H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t36?,37?,38-,39-,44+,45+/m0/s1
InChIKey
QWDXKFOKPXQBJR-WPBHUVRQSA-N
Compound name
(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[2-[(2,4-dichlorophenyl)methylamino]-2-oxo-1-[(2-pyridin-2-ylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.3094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.31668 257.2
[M+Na]+ 998.29862 267.9
[M-H]- 974.30212 261.7
[M+NH4]+ 993.34322 263.7
[M+K]+ 1014.2726 260.2
[M+H-H2O]+ 958.30666 236.8
[M+HCOO]- 1020.3076 264.3
[M+CH3COO]- 1034.3233 267.1
[M+Na-2H]- 996.28407 284.3
[M]+ 975.30885 306.1
[M]- 975.30995 306.1
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.