CID 5387500

Nsc624334

Structural Information

Molecular Formula
C19H20N2O5
SMILES
CCOCN1C2=CC=CC=C2C(=O)N3C=C(CC3C1=O)/C=C/C(=O)OC
InChI
InChI=1S/C19H20N2O5/c1-3-26-12-21-15-7-5-4-6-14(15)18(23)20-11-13(8-9-17(22)25-2)10-16(20)19(21)24/h4-9,11,16H,3,10,12H2,1-2H3/b9-8+
InChIKey
JZTBFOFCGVVHHX-CMDGGOBGSA-N
Compound name
methyl (E)-3-[5-(ethoxymethyl)-6,11-dioxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14448 180.7
[M+Na]+ 379.12642 188.1
[M-H]- 355.12992 185.0
[M+NH4]+ 374.17102 194.3
[M+K]+ 395.10036 188.1
[M+H-H2O]+ 339.13446 173.4
[M+HCOO]- 401.13540 197.1
[M+CH3COO]- 415.15105 214.9
[M+Na-2H]- 377.11187 180.9
[M]+ 356.13665 182.8
[M]- 356.13775 182.8
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.