CID 49767761

2-[[(5s)-6-benzyloxy-5-(benzyloxycarbonylamino)-6-oxo-hexyl]carbamoyl]-6-hydroxy-benzoic acid

Structural Information

Molecular Formula
C29H30N2O8
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)C2=C(C(=CC=C2)O)C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C29H30N2O8/c32-24-16-9-14-22(25(24)27(34)35)26(33)30-17-8-7-15-23(28(36)38-18-20-10-3-1-4-11-20)31-29(37)39-19-21-12-5-2-6-13-21/h1-6,9-14,16,23,32H,7-8,15,17-19H2,(H,30,33)(H,31,37)(H,34,35)/t23-/m0/s1
InChIKey
GUJUMMRGMAYPSV-QHCPKHFHSA-N
Compound name
2-hydroxy-6-[[(5S)-6-oxo-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2002 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.20748 225.7
[M+Na]+ 557.18942 223.8
[M-H]- 533.19292 230.8
[M+NH4]+ 552.23402 226.8
[M+K]+ 573.16336 222.2
[M+H-H2O]+ 517.19746 213.9
[M+HCOO]- 579.19840 242.1
[M+CH3COO]- 593.21405 246.7
[M+Na-2H]- 555.17487 222.4
[M]+ 534.19965 227.7
[M]- 534.20075 227.7
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.