CID 5481015

Boc-nh-leu-(s)phe-oh

Structural Information

Molecular Formula
C19H28N2O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)SC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H28N2O5S/c1-12(2)11-14(20-18(25)26-19(3,4)5)15(22)21-16(17(23)24)27-13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/t14-,16-/m0/s1
InChIKey
FEHORUPRKICMFK-HOCLYGCPSA-N
Compound name
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1719 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17918 195.7
[M+Na]+ 419.16112 195.4
[M-H]- 395.16462 196.1
[M+NH4]+ 414.20572 205.1
[M+K]+ 435.13506 194.3
[M+H-H2O]+ 379.16916 188.0
[M+HCOO]- 441.17010 206.1
[M+CH3COO]- 455.18575 223.3
[M+Na-2H]- 417.14657 191.6
[M]+ 396.17135 198.4
[M]- 396.17245 198.4
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.