CID 507429

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

Structural Information

Molecular Formula
C27H41FN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC(=CC=C1)F)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H41FN4O7S/c1-16(2)12-21(30-25(36)20(8-9-23(33)34)32-27(38)39-14-17(3)4)26(37)31-22(15-40)24(35)29-11-10-18-6-5-7-19(28)13-18/h5-7,13,16-17,20-22,40H,8-12,14-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
QNQBGOAKZFSBOQ-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(3-fluorophenyl)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

584.268 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27528 237.7
[M+Na]+ 607.25722 251.4
[M-H]- 583.26072 246.6
[M+NH4]+ 602.30182 248.5
[M+K]+ 623.23116 246.1
[M+H-H2O]+ 567.26526 230.4
[M+HCOO]- 629.26620 225.1
[M+CH3COO]- 643.28185 266.1
[M+Na-2H]- 605.24267 228.7
[M]+ 584.26745 228.7
[M]- 584.26855 228.7
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.