CID 501844

M-(morph-co)-ph-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C35H47N5O10S2
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)COC3=CC=CC(=C3)C(=O)N4CCOCC4)O
InChI
InChI=1S/C35H47N5O10S2/c1-35(2,3)38-32(44)28-20-51-22-40(28)34(46)30(42)26(17-23-9-6-5-7-10-23)37-31(43)27(21-52(4,47)48)36-29(41)19-50-25-12-8-11-24(18-25)33(45)39-13-15-49-16-14-39/h5-12,18,26-28,30,42H,13-17,19-22H2,1-4H3,(H,36,41)(H,37,43)(H,38,44)/t26-,27-,28-,30-/m0/s1
InChIKey
QDBRJBSRRVQXAA-NUISNXNRSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-[3-(morpholine-4-carbonyl)phenoxy]acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.2764 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.28368 252.9
[M+Na]+ 784.26562 258.4
[M-H]- 760.26912 254.8
[M+NH4]+ 779.31022 256.6
[M+K]+ 800.23956 249.7
[M+H-H2O]+ 744.27366 233.9
[M+HCOO]- 806.27460 257.7
[M+CH3COO]- 820.29025 285.0
[M+Na-2H]- 782.25107 274.0
[M]+ 761.27585 288.1
[M]- 761.27695 288.1
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.