CID 500117

Nsc648363

Structural Information

Molecular Formula
C17H22N2O6
SMILES
CC(C)(C)OC(=O)NC1CC(C2=CC=CC=C2N(C1=O)CC(=O)O)O
InChI
InChI=1S/C17H22N2O6/c1-17(2,3)25-16(24)18-11-8-13(20)10-6-4-5-7-12(10)19(15(11)23)9-14(21)22/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,24)(H,21,22)
InChIKey
SKZGYTUEMKZBPM-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1478 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15508 176.3
[M+Na]+ 373.13702 180.2
[M-H]- 349.14052 178.2
[M+NH4]+ 368.18162 187.0
[M+K]+ 389.11096 184.2
[M+H-H2O]+ 333.14506 170.1
[M+HCOO]- 395.14600 189.8
[M+CH3COO]- 409.16165 212.0
[M+Na-2H]- 371.12247 177.7
[M]+ 350.14725 174.3
[M]- 350.14835 174.3
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.