CID 49767759

(z)-3-[[(5s)-6-benzyloxy-5-(benzyloxycarbonylamino)-6-oxo-hexyl]carbamoyl]pent-2-enedioic acid

Structural Information

Molecular Formula
C27H30N2O9
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)/C(=C\C(=O)O)/CC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H30N2O9/c30-23(31)15-21(16-24(32)33)25(34)28-14-8-7-13-22(26(35)37-17-19-9-3-1-4-10-19)29-27(36)38-18-20-11-5-2-6-12-20/h1-6,9-12,15,22H,7-8,13-14,16-18H2,(H,28,34)(H,29,36)(H,30,31)(H,32,33)/b21-15-/t22-/m0/s1
InChIKey
BISCPLGOEZKGRU-GYZZIOIESA-N
Compound name
(Z)-3-[[(5S)-6-oxo-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]pent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1951 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20238 222.9
[M+Na]+ 549.18432 219.4
[M-H]- 525.18782 224.2
[M+NH4]+ 544.22892 224.3
[M+K]+ 565.15826 218.8
[M+H-H2O]+ 509.19236 212.4
[M+HCOO]- 571.19330 237.7
[M+CH3COO]- 585.20895 243.9
[M+Na-2H]- 547.16977 217.5
[M]+ 526.19455 225.0
[M]- 526.19565 225.0
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.