CID 507462

(4s)-5-[[(1s)-1-[[(1r)-2-[2-[4-[(5-butylpyridine-2-carbonyl)sulfamoyl]phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C37H54N6O10S2
SMILES
CCCCC1=CN=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C37H54N6O10S2/c1-6-7-8-26-11-14-28(39-20-26)36(49)43-55(51,52)27-12-9-25(10-13-27)17-18-38-33(46)31(22-54)41-35(48)30(19-23(2)3)40-34(47)29(15-16-32(44)45)42-37(50)53-21-24(4)5/h9-14,20,23-24,29-31,54H,6-8,15-19,21-22H2,1-5H3,(H,38,46)(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,44,45)/t29-,30-,31-/m0/s1
InChIKey
JFCOBALVEPTDFR-CHQNGUEUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-[(5-butylpyridine-2-carbonyl)sulfamoyl]phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.3343 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.34158 265.9
[M+Na]+ 829.32352 270.8
[M-H]- 805.32702 270.3
[M+NH4]+ 824.36812 270.4
[M+K]+ 845.29746 258.7
[M+H-H2O]+ 789.33156 246.7
[M+HCOO]- 851.33250 271.1
[M+CH3COO]- 865.34815 302.8
[M+Na-2H]- 827.30897 297.9
[M]+ 806.33375 310.5
[M]- 806.33485 310.5
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.