CID 5481016

Bocnh-leu-(s)phe-och2-ch=ch2

Structural Information

Molecular Formula
C22H32N2O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@H](C(=O)OCC=C)SC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H32N2O5S/c1-7-13-28-20(26)19(30-16-11-9-8-10-12-16)24-18(25)17(14-15(2)3)23-21(27)29-22(4,5)6/h7-12,15,17,19H,1,13-14H2,2-6H3,(H,23,27)(H,24,25)/t17-,19-/m0/s1
InChIKey
GXWOCOVZZYVJBE-HKUYNNGSSA-N
Compound name
prop-2-enyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.2032 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21048 208.2
[M+Na]+ 459.19242 207.5
[M-H]- 435.19592 209.6
[M+NH4]+ 454.23702 216.7
[M+K]+ 475.16636 205.9
[M+H-H2O]+ 419.20046 199.9
[M+HCOO]- 481.20140 219.3
[M+CH3COO]- 495.21705 232.7
[M+Na-2H]- 457.17787 203.2
[M]+ 436.20265 213.0
[M]- 436.20375 213.0
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.