CID 3072678

Brn 5840848

Structural Information

Molecular Formula
C26H32N2O8
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C26H32N2O8/c29-19-11-7-17(8-12-19)15-21(25(33)34)27-23(31)5-3-1-2-4-6-24(32)28-22(26(35)36)16-18-9-13-20(30)14-10-18/h7-14,21-22,29-30H,1-6,15-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t21-,22-/m0/s1
InChIKey
YBOLWMHTACORNH-VXKWHMMOSA-N
Compound name
(2S)-2-[[8-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-8-oxooctanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.21585 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.22313 218.5
[M+Na]+ 523.20507 221.8
[M+NH4]+ 518.24967 217.9
[M+K]+ 539.17901 221.1
[M-H]- 499.20857 216.2
[M+Na-2H]- 521.19052 217.7
[M]+ 500.21530 217.2
[M]- 500.21640 217.2
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.