CID 114725

58955-93-4

Structural Information

Molecular Formula
C15H14N2O3
SMILES
C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C3N2C(=O)N)O)O
InChI
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
InChIKey
PRGQOPPDPVELEG-KBPBESRZSA-N
Compound name
(5S,6S)-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

49
References

54
Patents

270.10043 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10771 158.6
[M+Na]+ 293.08965 165.9
[M-H]- 269.09315 161.7
[M+NH4]+ 288.13425 173.5
[M+K]+ 309.06359 166.3
[M+H-H2O]+ 253.09769 153.0
[M+HCOO]- 315.09863 175.0
[M+CH3COO]- 329.11428 169.1
[M+Na-2H]- 291.07510 163.5
[M]+ 270.09988 153.8
[M]- 270.10098 153.8
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.