CID 16076864

Z-vlf-oh

Structural Information

Molecular Formula
C28H37N3O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H37N3O6/c1-18(2)15-22(25(32)30-23(27(34)35)16-20-11-7-5-8-12-20)29-26(33)24(19(3)4)31-28(36)37-17-21-13-9-6-10-14-21/h5-14,18-19,22-24H,15-17H2,1-4H3,(H,29,33)(H,30,32)(H,31,36)(H,34,35)/t22-,23-,24-/m0/s1
InChIKey
PKUROSKJFUHXSO-HJOGWXRNSA-N
Compound name
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.26825 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.27553 226.9
[M+Na]+ 534.25747 222.2
[M-H]- 510.26097 229.5
[M+NH4]+ 529.30207 229.6
[M+K]+ 550.23141 222.6
[M+H-H2O]+ 494.26551 216.7
[M+HCOO]- 556.26645 241.1
[M+CH3COO]- 570.28210 251.4
[M+Na-2H]- 532.24292 218.9
[M]+ 511.26770 226.7
[M]- 511.26880 226.7
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.