CID 472435

(2s)-n-[(1s,2r)-3-[(2-acetamido-4-methyl-thiazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C34H41N7O7S2
SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)CC(C)C
InChI
InChI=1S/C34H41N7O7S2/c1-20(2)18-41(50(47,48)33-21(3)36-34(49-33)37-22(4)42)19-29(43)27(16-23-10-6-5-7-11-23)39-32(46)28(17-30(35)44)40-31(45)26-15-14-24-12-8-9-13-25(24)38-26/h5-15,20,27-29,43H,16-19H2,1-4H3,(H2,35,44)(H,39,46)(H,40,45)(H,36,37,42)/t27-,28-,29+/m0/s1
InChIKey
ZXSVCINSSUBOSO-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.2509 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.25818 254.9
[M+Na]+ 746.24012 264.0
[M-H]- 722.24362 259.0
[M+NH4]+ 741.28472 261.0
[M+K]+ 762.21406 254.4
[M+H-H2O]+ 706.24816 235.5
[M+HCOO]- 768.24910 261.8
[M+CH3COO]- 782.26475 289.8
[M+Na-2H]- 744.22557 279.1
[M]+ 723.25035 305.6
[M]- 723.25145 305.6
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.