CID 507491

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

Structural Information

Molecular Formula
C26H41N5O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CN=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C26H41N5O7S/c1-16(2)12-20(29-24(35)19(7-8-22(32)33)31-26(37)38-14-17(3)4)25(36)30-21(15-39)23(34)28-11-9-18-6-5-10-27-13-18/h5-6,10,13,16-17,19-21,39H,7-9,11-12,14-15H2,1-4H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t19-,20-,21-/m0/s1
InChIKey
DFAJSFRSAKONPU-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-(2-pyridin-3-ylethylamino)-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.27264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27992 236.3
[M+Na]+ 590.26186 250.0
[M-H]- 566.26536 244.0
[M+NH4]+ 585.30646 245.9
[M+K]+ 606.23580 230.5
[M+H-H2O]+ 550.26990 226.1
[M+HCOO]- 612.27084 223.0
[M+CH3COO]- 626.28649 262.0
[M+Na-2H]- 588.24731 227.1
[M]+ 567.27209 227.3
[M]- 567.27319 227.3
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.