CID 461655

(2r,4s)-2-{(1r)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-n-(2-{[((2r,4s)-2-{(1r)-2-[(2-hydroxyethyl)amino]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidin-4-yl)carbonyl]amino}ethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C43H56N8O7S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCCO)NC(=O)CC2=CC=CC=C2)C(=O)NCCNC(=O)[C@H]3C(S[C@@H](N3)C(C(=O)NCC4=CC=CC=C4)NC(=O)CC5=CC=CC=C5)(C)C)C
InChI
InChI=1S/C43H56N8O7S2/c1-42(2)34(50-40(59-42)32(36(55)46-22-23-52)48-30(53)24-27-14-8-5-9-15-27)38(57)44-20-21-45-39(58)35-43(3,4)60-41(51-35)33(37(56)47-26-29-18-12-7-13-19-29)49-31(54)25-28-16-10-6-11-17-28/h5-19,32-35,40-41,50-52H,20-26H2,1-4H3,(H,44,57)(H,45,58)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t32?,33?,34-,35-,40+,41+/m0/s1
InChIKey
HWQOKJHEDCEUMT-GFNOWFBKSA-N
Compound name
(2R,4S)-N-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-2-[2-(2-hydroxyethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.37134 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.37862 274.0
[M+Na]+ 883.36056 282.2
[M-H]- 859.36406 277.9
[M+NH4]+ 878.40516 279.5
[M+K]+ 899.33450 277.6
[M+H-H2O]+ 843.36860 252.7
[M+HCOO]- 905.36954 279.7
[M+CH3COO]- 919.38519 282.2
[M+Na-2H]- 881.34601 299.4
[M]+ 860.37079 319.3
[M]- 860.37189 319.3
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.