CID 6478279

(4s)-4-[[(2s)-(2-benzyloxycarbonylamino-(3r)-3-hydroxy-butyrylamino)]-[(2s)-3-phenyl-propionylamino]-6-carbamoyl]-hex-2(e)-enoic acid, ethyl ester

Structural Information

Molecular Formula
C30H38N4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H38N4O8/c1-3-41-26(37)17-15-23(14-16-25(31)36)32-28(38)24(18-21-10-6-4-7-11-21)33-29(39)27(20(2)35)34-30(40)42-19-22-12-8-5-9-13-22/h4-13,15,17,20,23-24,27,35H,3,14,16,18-19H2,1-2H3,(H2,31,36)(H,32,38)(H,33,39)(H,34,40)/b17-15+/t20-,23+,24+,27+/m1/s1
InChIKey
PFLPUCYPIYFSAU-FGDKZFSMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.269 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27628 240.0
[M+Na]+ 605.25822 233.6
[M-H]- 581.26172 241.7
[M+NH4]+ 600.30282 227.4
[M+K]+ 621.23216 234.8
[M+H-H2O]+ 565.26626 228.8
[M+HCOO]- 627.26720 213.1
[M+CH3COO]- 641.28285 264.0
[M+Na-2H]- 603.24367 231.5
[M]+ 582.26845 239.8
[M]- 582.26955 239.8
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.