CID 5387499

Nsc624333

Structural Information

Molecular Formula
C17H17N3O4
SMILES
COCN1C2=CC=CC=C2C(=O)N3C=C(CC3C1=O)/C=C/C(=O)N
InChI
InChI=1S/C17H17N3O4/c1-24-10-20-13-5-3-2-4-12(13)16(22)19-9-11(6-7-15(18)21)8-14(19)17(20)23/h2-7,9,14H,8,10H2,1H3,(H2,18,21)/b7-6+
InChIKey
PFZUOFXFXHKZOR-VOTSOKGWSA-N
Compound name
(E)-3-[5-(methoxymethyl)-6,11-dioxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12192 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 174.3
[M+Na]+ 350.11114 181.9
[M-H]- 326.11464 178.5
[M+NH4]+ 345.15574 188.5
[M+K]+ 366.08508 181.6
[M+H-H2O]+ 310.11918 166.8
[M+HCOO]- 372.12012 191.6
[M+CH3COO]- 386.13577 212.3
[M+Na-2H]- 348.09659 174.9
[M]+ 327.12137 173.0
[M]- 327.12247 173.0
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.