CID 16076862

Z-aif-oh

Structural Information

Molecular Formula
C26H33N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C26H33N3O6/c1-4-17(2)22(24(31)28-21(25(32)33)15-19-11-7-5-8-12-19)29-23(30)18(3)27-26(34)35-16-20-13-9-6-10-14-20/h5-14,17-18,21-22H,4,15-16H2,1-3H3,(H,27,34)(H,28,31)(H,29,30)(H,32,33)/t17-,18-,21-,22-/m0/s1
InChIKey
AJZBSEXGLFHLNC-GPHNJDIKSA-N
Compound name
(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.23694 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.24422 218.5
[M+Na]+ 506.22616 214.9
[M-H]- 482.22966 221.5
[M+NH4]+ 501.27076 222.4
[M+K]+ 522.20010 214.9
[M+H-H2O]+ 466.23420 208.4
[M+HCOO]- 528.23514 234.3
[M+CH3COO]- 542.25079 244.8
[M+Na-2H]- 504.21161 212.5
[M]+ 483.23639 218.2
[M]- 483.23749 218.2
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.