CID 503488

Chembl516440

Structural Information

Molecular Formula
C27H42N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H42N4O7S/c1-17(2)14-21(29-25(35)20(10-11-23(32)33)31-27(37)38-15-18(3)4)26(36)30-22(16-39)24(34)28-13-12-19-8-6-5-7-9-19/h5-9,17-18,20-22,39H,10-16H2,1-4H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t20-,21-,22-/m0/s1
InChIKey
HZODIBVAIXKMAU-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-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

2
References

0
Patents

566.2774 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28468 235.6
[M+Na]+ 589.26662 249.7
[M-H]- 565.27012 244.2
[M+NH4]+ 584.31122 246.2
[M+K]+ 605.24056 243.5
[M+H-H2O]+ 549.27466 229.3
[M+HCOO]- 611.27560 223.2
[M+CH3COO]- 625.29125 262.3
[M+Na-2H]- 587.25207 228.9
[M]+ 566.27685 227.8
[M]- 566.27795 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.