CID 501821

Biphenyl-co-msa-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C35H42N4O7S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)O
InChI
InChI=1S/C35H42N4O7S2/c1-35(2,3)38-33(43)29-20-47-22-39(29)34(44)30(40)27(19-23-13-7-5-8-14-23)36-32(42)28(21-48(4,45)46)37-31(41)26-18-12-11-17-25(26)24-15-9-6-10-16-24/h5-18,27-30,40H,19-22H2,1-4H3,(H,36,42)(H,37,41)(H,38,43)/t27-,28-,29-,30-/m0/s1
InChIKey
BGRSDEGTTCVIHX-KRCBVYEFSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-phenylbenzoyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.2495 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.25678 253.0
[M+Na]+ 717.23872 246.7
[M-H]- 693.24222 259.1
[M+NH4]+ 712.28332 249.0
[M+K]+ 733.21266 244.8
[M+H-H2O]+ 677.24676 244.5
[M+HCOO]- 739.24770 253.5
[M+CH3COO]- 753.26335 274.2
[M+Na-2H]- 715.22417 251.4
[M]+ 694.24895 253.1
[M]- 694.25005 253.1
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.