CID 461659

2-[[2-[(2r,4s)-4-[2-[[(2r,4s)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetic acid

Structural Information

Molecular Formula
C43H54N8O8S2
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)NCC(=O)O)NC(=O)CC5=CC=CC=C5)(C)C)C
InChI
InChI=1S/C43H54N8O8S2/c1-42(2)34(50-40(60-42)32(36(56)46-24-28-18-12-7-13-19-28)48-29(52)22-26-14-8-5-9-15-26)38(58)44-20-21-45-39(59)35-43(3,4)61-41(51-35)33(37(57)47-25-31(54)55)49-30(53)23-27-16-10-6-11-17-27/h5-19,32-35,40-41,50-51H,20-25H2,1-4H3,(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,52)(H,49,53)(H,54,55)/t32?,33?,34-,35-,40+,41+/m0/s1
InChIKey
QPDMUFJSMGAWSC-GFNOWFBKSA-N
Compound name
2-[[2-[(2R,4S)-4-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.3506 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.35788 273.9
[M+Na]+ 897.33982 281.4
[M-H]- 873.34332 278.5
[M+NH4]+ 892.38442 279.4
[M+K]+ 913.31376 276.6
[M+H-H2O]+ 857.34786 252.3
[M+HCOO]- 919.34880 279.6
[M+CH3COO]- 933.36445 282.1
[M+Na-2H]- 895.32527 299.9
[M]+ 874.35005 319.9
[M]- 874.35115 319.9
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.