CID 105106

97805-50-0

Structural Information

Molecular Formula
C18H29N3O3S
SMILES
CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)NCC
InChI
InChI=1S/C18H29N3O3S/c1-3-8-21-12-15(20-25(23,24)19-4-2)9-14-10-16-13(11-17(14)21)6-5-7-18(16)22/h5-7,14-15,17,19-20,22H,3-4,8-12H2,1-2H3/t14-,15+,17-/m1/s1
InChIKey
XCDFVBVOIJGRJN-HLLBOEOZSA-N
Compound name
(3S,4aS,10aR)-3-(ethylsulfamoylamino)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

192
References

0
Patents

367.19296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.20024 182.2
[M+Na]+ 390.18218 186.1
[M-H]- 366.18568 182.9
[M+NH4]+ 385.22678 194.6
[M+K]+ 406.15612 181.0
[M+H-H2O]+ 350.19022 175.0
[M+HCOO]- 412.19116 190.9
[M+CH3COO]- 426.20681 219.1
[M+Na-2H]- 388.16763 185.9
[M]+ 367.19241 180.9
[M]- 367.19351 180.9
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

No patent data available for this compound.