CID 215961

(l)-2-((5-(p-menth-3-yloxy)pentyl)amino)ethanethiol, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C17H35NO4S2
SMILES
C[C@@H]1CC[C@@H]([C@@H](C1)OCCCCCNCCSS(=O)(=O)O)C(C)C
InChI
InChI=1S/C17H35NO4S2/c1-14(2)16-8-7-15(3)13-17(16)22-11-6-4-5-9-18-10-12-23-24(19,20)21/h14-18H,4-13H2,1-3H3,(H,19,20,21)/t15-,16-,17-/m1/s1
InChIKey
RWLZSOAYWIGQQZ-BRWVUGGUSA-N
Compound name
(1R,2R,4R)-4-methyl-1-propan-2-yl-2-[5-(2-sulfosulfanylethylamino)pentoxy]cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.20074 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20802 188.9
[M+Na]+ 404.18996 189.5
[M-H]- 380.19346 188.0
[M+NH4]+ 399.23456 199.9
[M+K]+ 420.16390 184.5
[M+H-H2O]+ 364.19800 181.8
[M+HCOO]- 426.19894 193.4
[M+CH3COO]- 440.21459 216.9
[M+Na-2H]- 402.17541 185.2
[M]+ 381.20019 191.5
[M]- 381.20129 191.5
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.