CID 3071084

3,7a-diazacyclohepta(jk)fluoren-7(1h)-one, 2,3,3a,4,5,6-hexahydro-5,5-dimethyl-3-(phenylmethyl)-, (+-)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C24H26N2O
SMILES
CC1(CC2C3=C(CCN2CC4=CC=CC=C4)C5=CC=CC=C5N3C(=O)C1)C
InChI
InChI=1S/C24H26N2O/c1-24(2)14-21-23-19(12-13-25(21)16-17-8-4-3-5-9-17)18-10-6-7-11-20(18)26(23)22(27)15-24/h3-11,21H,12-16H2,1-2H3
InChIKey
MLFJUMNGHOXHMR-UHFFFAOYSA-N
Compound name
4-benzyl-7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.2045 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.21178 192.2
[M+Na]+ 381.19372 200.8
[M-H]- 357.19722 199.5
[M+NH4]+ 376.23832 208.6
[M+K]+ 397.16766 195.5
[M+H-H2O]+ 341.20176 182.9
[M+HCOO]- 403.20270 206.3
[M+CH3COO]- 417.21835 201.5
[M+Na-2H]- 379.17917 194.2
[M]+ 358.20395 189.9
[M]- 358.20505 189.9
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

patents stripe