CID 496786

Nsc699226

Structural Information

Molecular Formula
C27H23N3O5
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O
InChI
InChI=1S/C27H23N3O5/c1-34-22-13-20-21(28-15-17-7-4-10-29(17)27(20)33)14-23(22)35-12-11-30-25(31)18-8-2-5-16-6-3-9-19(24(16)18)26(30)32/h2-3,5-6,8-9,13-15,17H,4,7,10-12H2,1H3
InChIKey
ZYVHAFVXOSOXOK-UHFFFAOYSA-N
Compound name
2-[2-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethyl]benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.16376 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17104 216.7
[M+Na]+ 492.15298 224.7
[M-H]- 468.15648 223.6
[M+NH4]+ 487.19758 225.9
[M+K]+ 508.12692 221.5
[M+H-H2O]+ 452.16102 206.0
[M+HCOO]- 514.16196 227.1
[M+CH3COO]- 528.17761 223.6
[M+Na-2H]- 490.13843 216.6
[M]+ 469.16321 217.8
[M]- 469.16431 217.8
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.