CID 10363283

Benzomalvin c

Structural Information

Molecular Formula
C24H17N3O3
SMILES
CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3[C@]15[C@H](O5)C6=CC=CC=C6
InChI
InChI=1S/C24H17N3O3/c1-26-21(28)17-12-6-8-14-19(17)27-22(29)16-11-5-7-13-18(16)25-23(27)24(26)20(30-24)15-9-3-2-4-10-15/h2-14,20H,1H3/t20-,24-/m1/s1
InChIKey
TWDKBDSVUUKABK-HYBUGGRVSA-N
Compound name
(2S,3R)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.12698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13426 205.2
[M+Na]+ 418.11620 218.2
[M-H]- 394.11970 214.8
[M+NH4]+ 413.16080 211.3
[M+K]+ 434.09014 215.3
[M+H-H2O]+ 378.12424 193.9
[M+HCOO]- 440.12518 218.7
[M+CH3COO]- 454.14083 213.8
[M+Na-2H]- 416.10165 210.7
[M]+ 395.12643 207.4
[M]- 395.12753 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.