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

65
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

literature stripe

Patent stripe

patents stripe