CID 461658

4-[({(2r)-2-((2r,4s)-4-{[(2-{[((2r,4s)-2-{(1r)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidin-4-yl)carbonyl]amino}ethyl)amino]carbonyl}-5,5-dimethyl-1,3-thiazolidin-2-yl)-2-[(phenylacetyl)amino]acetyl}amino)methyl]benzoic acid

Structural Information

Molecular Formula
C49H58N8O8S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=C(C=C5)C(=O)O)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C49H58N8O8S2/c1-48(2)39(56-45(66-48)37(41(60)52-28-32-18-12-7-13-19-32)54-35(58)26-30-14-8-5-9-15-30)43(62)50-24-25-51-44(63)40-49(3,4)67-46(57-40)38(55-36(59)27-31-16-10-6-11-17-31)42(61)53-29-33-20-22-34(23-21-33)47(64)65/h5-23,37-40,45-46,56-57H,24-29H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,64,65)/t37-,38-,39+,40+,45-,46-/m1/s1
InChIKey
KNAPNGKQBQSPDS-UWLABFHASA-N
Compound name
4-[[[(2R)-2-[(2R,4S)-4-[2-[[(2R,4S)-2-[(1R)-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]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

950.3819 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.38918 287.7
[M+Na]+ 973.37112 296.8
[M-H]- 949.37462 293.7
[M+NH4]+ 968.41572 294.0
[M+K]+ 989.34506 290.6
[M+H-H2O]+ 933.37916 265.2
[M+HCOO]- 995.38010 293.8
[M+CH3COO]- 1009.3958 295.9
[M+Na-2H]- 971.35657 314.3
[M]+ 950.38135 337.6
[M]- 950.38245 337.6
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.