CID 503484

(4s)-4-(tert-butoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-(phenethylamino)-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

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)OC(C)(C)C
InChI
InChI=1S/C27H42N4O7S/c1-17(2)15-20(29-24(35)19(11-12-22(32)33)31-26(37)38-27(3,4)5)25(36)30-21(16-39)23(34)28-14-13-18-9-7-6-8-10-18/h6-10,17,19-21,39H,11-16H2,1-5H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t19-,20-,21-/m0/s1
InChIKey
WNQVKQXJPZWMHG-ACRUOGEOSA-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-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.2774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28468 228.5
[M+Na]+ 589.26662 241.9
[M-H]- 565.27012 238.4
[M+NH4]+ 584.31122 239.1
[M+K]+ 605.24056 236.5
[M+H-H2O]+ 549.27466 227.7
[M+HCOO]- 611.27560 219.5
[M+CH3COO]- 625.29125 261.1
[M+Na-2H]- 587.25207 220.1
[M]+ 566.27685 222.2
[M]- 566.27795 222.2
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.