CID 445785

N-(3-carboxypropanoyl)-l-phenylalanyl-3-carboxy-o-(carboxymethyl)-n-pentyl-l-tyrosinamide

Structural Information

Molecular Formula
C30H37N3O10
SMILES
CCCCCNC(=O)[C@H](CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
InChIKey
PUAJYWYRZTYQKS-GOTSBHOMSA-N
Compound name
2-(carboxymethoxy)-5-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

26
Patents

599.2479 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.25518 238.6
[M+Na]+ 622.23712 233.2
[M-H]- 598.24062 230.5
[M+NH4]+ 617.28172 229.0
[M+K]+ 638.21106 234.3
[M+H-H2O]+ 582.24516 227.8
[M+HCOO]- 644.24610 218.4
[M+CH3COO]- 658.26175 263.5
[M+Na-2H]- 620.22257 230.1
[M]+ 599.24735 212.5
[M]- 599.24845 212.5
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

patents stripe