CID 496789

Nsc699229

Structural Information

Molecular Formula
C30H29N3O5
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCCCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O
InChI
InChI=1S/C30H29N3O5/c1-37-25-16-23-24(31-18-20-10-7-14-32(20)30(23)36)17-26(25)38-15-4-2-3-13-33-28(34)21-11-5-8-19-9-6-12-22(27(19)21)29(33)35/h5-6,8-9,11-12,16-18,20H,2-4,7,10,13-15H2,1H3
InChIKey
NDRMIZMITULHHV-UHFFFAOYSA-N
Compound name
2-[5-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentyl]benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.21072 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.21800 229.2
[M+Na]+ 534.19994 235.8
[M-H]- 510.20344 235.5
[M+NH4]+ 529.24454 236.7
[M+K]+ 550.17388 232.1
[M+H-H2O]+ 494.20798 217.9
[M+HCOO]- 556.20892 238.5
[M+CH3COO]- 570.22457 234.7
[M+Na-2H]- 532.18539 227.6
[M]+ 511.21017 231.0
[M]- 511.21127 231.0
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.