CID 507483

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

Structural Information

Molecular Formula
C29H43FN4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)OC)F)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H43FN4O9S/c1-16(2)12-22(32-26(38)21(8-9-24(35)36)34-29(41)43-14-17(3)4)27(39)33-23(15-44)25(37)31-11-10-18-6-7-19(13-20(18)30)28(40)42-5/h6-7,13,16-17,21-23,44H,8-12,14-15H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,41)(H,35,36)/t21-,22-,23-/m0/s1
InChIKey
WGPUGVRPQORRTD-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-fluoro-4-methoxycarbonylphenyl)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

642.2735 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.28078 247.1
[M+Na]+ 665.26272 260.3
[M-H]- 641.26622 258.8
[M+NH4]+ 660.30732 261.2
[M+K]+ 681.23666 256.2
[M+H-H2O]+ 625.27076 249.7
[M+HCOO]- 687.27170 232.3
[M+CH3COO]- 701.28735 276.7
[M+Na-2H]- 663.24817 237.6
[M]+ 642.27295 239.1
[M]- 642.27405 239.1
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.