CID 131750989

1,12-epoxy-9h-indolo[3,2,1-de]phenanthridine, 9a,10,11,12,13,13a-hexahydro-5,9,9,12-tetramethyl-, (9ar,12s,13as)-rel-(-)-

Structural Information

Molecular Formula
C23H25NO
SMILES
CC1=CC2=C(C=C1)N3C4=C2C=CC5=C4C6CC(O5)(CCC6C3(C)C)C
InChI
InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3
InChIKey
SCQKOFCBSCEEQG-UHFFFAOYSA-N
Compound name
8,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

331.1936 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.20088 179.2
[M+Na]+ 354.18282 188.9
[M-H]- 330.18632 182.7
[M+NH4]+ 349.22742 202.2
[M+K]+ 370.15676 182.4
[M+H-H2O]+ 314.19086 168.1
[M+HCOO]- 376.19180 188.0
[M+CH3COO]- 390.20745 189.1
[M+Na-2H]- 352.16827 184.9
[M]+ 331.19305 182.6
[M]- 331.19415 182.6
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