CID 463387

Chembl319652

Structural Information

Molecular Formula
C34H44N6O8S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)C(=O)NNC(=O)[C@H]3C(S[C@@H](N3)[C@@H](C(=O)OC)NC(=O)CC4=CC=CC=C4)(C)C)C
InChI
InChI=1S/C34H44N6O8S2/c1-33(2)25(37-29(49-33)23(31(45)47-5)35-21(41)17-19-13-9-7-10-14-19)27(43)39-40-28(44)26-34(3,4)50-30(38-26)24(32(46)48-6)36-22(42)18-20-15-11-8-12-16-20/h7-16,23-26,29-30,37-38H,17-18H2,1-6H3,(H,35,41)(H,36,42)(H,39,43)(H,40,44)/t23-,24-,25-,26-,29+,30+/m0/s1
InChIKey
XGWOYXHBTNEEIV-NJCGARBWSA-N
Compound name
methyl (2R)-2-[(2R,4S)-4-[[[(2R,4S)-2-[(1R)-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.2662 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.27348 238.9
[M+Na]+ 751.25542 246.7
[M-H]- 727.25892 242.3
[M+NH4]+ 746.30002 244.0
[M+K]+ 767.22936 240.4
[M+H-H2O]+ 711.26346 219.9
[M+HCOO]- 773.26440 245.2
[M+CH3COO]- 787.28005 280.7
[M+Na-2H]- 749.24087 261.0
[M]+ 728.26565 277.7
[M]- 728.26675 277.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.