CID 372747

Nsc648361

Structural Information

Molecular Formula
C17H20N2O6
SMILES
CC(C)(C)OC(=O)NC1CC(=O)C2=CC=CC=C2N(C1=O)CC(=O)O
InChI
InChI=1S/C17H20N2O6/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/h4-7,11H,8-9H2,1-3H3,(H,18,24)(H,21,22)
InChIKey
UGKLHGPMJBFLFF-UHFFFAOYSA-N
Compound name
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.13214 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13942 174.3
[M+Na]+ 371.12136 179.0
[M-H]- 347.12486 177.6
[M+NH4]+ 366.16596 185.7
[M+K]+ 387.09530 183.0
[M+H-H2O]+ 331.12940 168.1
[M+HCOO]- 393.13034 189.5
[M+CH3COO]- 407.14599 213.3
[M+Na-2H]- 369.10681 176.3
[M]+ 348.13159 173.4
[M]- 348.13269 173.4
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.