CID 3038046

14896-70-9

Structural Information

Molecular Formula
C22H27N2O2
SMILES
C[N+]12CCC34[C@@H]1C[C@H]5[C@@H](C2)CCO[C@@H]6[C@H]5[C@@H]3N(C(=O)C6)C7=CC=CC=C47
InChI
InChI=1S/C22H27N2O2/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17/h2-5,13-14,17-18,20-21H,6-12H2,1H3/q+1/t13-,14+,17+,18+,20+,21+,22?,24?/m1/s1
InChIKey
NZWORBFAFKVPFX-XMTNQOCASA-N
Compound name
(4S,4aS,5aS,13aS,15aS,15bR)-6-methyl-3,4,4a,5,5a,7,8,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.20724 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.21452 180.1
[M+Na]+ 374.19646 185.6
[M-H]- 350.19996 183.7
[M+NH4]+ 369.24106 201.2
[M+K]+ 390.17040 173.1
[M+H-H2O]+ 334.20450 172.6
[M+HCOO]- 396.20544 182.6
[M+CH3COO]- 410.22109 187.2
[M+Na-2H]- 372.18191 183.1
[M]+ 351.20669 174.4
[M]- 351.20779 174.4
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.