CID 507460

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

Structural Information

Molecular Formula
C31H49N5O10S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C31H49N5O10S2/c1-18(2)15-24(33-29(41)23(11-12-26(37)38)35-31(43)46-16-19(3)4)30(42)34-25(17-47)28(40)32-14-13-21-7-9-22(10-8-21)48(44,45)36-27(39)20(5)6/h7-10,18-20,23-25,47H,11-17H2,1-6H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,39)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
SDSBUPDYHHKXAE-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-[[(2R)-1-[2-[4-(2-methylpropanoylsulfamoyl)phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-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

715.2921 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29938 247.7
[M+Na]+ 738.28132 259.8
[M-H]- 714.28482 261.6
[M+NH4]+ 733.32592 263.1
[M+K]+ 754.25526 257.7
[M+H-H2O]+ 698.28936 248.3
[M+HCOO]- 760.29030 229.4
[M+CH3COO]- 774.30595 287.6
[M+Na-2H]- 736.26677 280.0
[M]+ 715.29155 242.7
[M]- 715.29265 242.7
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.