CID 210293

Brn 2990738

Structural Information

Molecular Formula
C16H31NO3S2
SMILES
C1CCC2CCC(C[C@@H]2C1)CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C16H31NO3S2/c18-22(19,21)20-12-11-17-10-4-3-5-14-8-9-15-6-1-2-7-16(15)13-14/h14-17H,1-13H2,(H,18,19,21)/t14?,15?,16-/m0/s1
InChIKey
QQYDMJPKLDCHMD-GPANFISMSA-N
Compound name
4-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.17453 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18181 176.7
[M+Na]+ 372.16375 181.8
[M+NH4]+ 367.20835 183.7
[M+K]+ 388.13769 172.8
[M-H]- 348.16725 177.1
[M+Na-2H]- 370.14920 177.3
[M]+ 349.17398 178.1
[M]- 349.17508 178.1
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.