CID 60713

Delequamine

Structural Information

Molecular Formula
C18H26N2O3S
SMILES
COC1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@H](CCCN4S(=O)(=O)C)CN3CC2
InChI
InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKey
JKDBLHWERQWYKF-JLSDUUJJSA-N
Compound name
(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

393
Patents

350.1664 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17368 180.1
[M+Na]+ 373.15562 185.4
[M-H]- 349.15912 181.4
[M+NH4]+ 368.20022 193.8
[M+K]+ 389.12956 180.9
[M+H-H2O]+ 333.16366 171.9
[M+HCOO]- 395.16460 183.9
[M+CH3COO]- 409.18025 187.9
[M+Na-2H]- 371.14107 183.4
[M]+ 350.16585 178.3
[M]- 350.16695 178.3
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.