CID 460232

161510-57-2

Structural Information

Molecular Formula
C38H50N4O7
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)NCC3=CC=CC=C3
InChI
InChI=1S/C38H50N4O7/c1-6-48-37(46)32(26(4)5)41-36(45)33(39-23-28-18-12-8-13-19-28)34(43)30(22-27-16-10-7-11-17-27)40-35(44)31(25(2)3)42-38(47)49-24-29-20-14-9-15-21-29/h7-21,25-26,30-34,39,43H,6,22-24H2,1-5H3,(H,40,44)(H,41,45)(H,42,47)/t30-,31-,32-,33+,34+/m0/s1
InChIKey
RVHCWJKGYFEJNB-KSVMHDQPSA-N
Compound name
ethyl (2S)-2-[[(2R,3R,4S)-2-(benzylamino)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

674.3679 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37518 263.1
[M+Na]+ 697.35712 252.9
[M-H]- 673.36062 267.1
[M+NH4]+ 692.40172 257.8
[M+K]+ 713.33106 255.3
[M+H-H2O]+ 657.36516 251.0
[M+HCOO]- 719.36610 274.2
[M+CH3COO]- 733.38175 283.6
[M+Na-2H]- 695.34257 252.8
[M]+ 674.36735 262.9
[M]- 674.36845 262.9
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.