CID 129907199

4-butylsulfanylcarbothioylsulfanyl-5-[(1,1-dimethyl-2-sulfo-ethyl)amino]-2-methyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C15H27NO6S4
SMILES
CCCCSC(=S)SC(CC(C)C(=O)O)C(=O)NC(C)(C)CS(=O)(=O)O
InChI
InChI=1S/C15H27NO6S4/c1-5-6-7-24-14(23)25-11(8-10(2)13(18)19)12(17)16-15(3,4)9-26(20,21)22/h10-11H,5-9H2,1-4H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKey
LRRSHIBFQBPLOJ-UHFFFAOYSA-N
Compound name
4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-[(2-methyl-1-sulfopropan-2-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0721 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07938 200.3
[M+Na]+ 468.06132 197.8
[M-H]- 444.06482 192.1
[M+NH4]+ 463.10592 205.5
[M+K]+ 484.03526 189.0
[M+H-H2O]+ 428.06936 192.5
[M+HCOO]- 490.07030 189.6
[M+CH3COO]- 504.08595 222.2
[M+Na-2H]- 466.04677 197.8
[M]+ 445.07155 199.4
[M]- 445.07265 199.4
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.