CID 156962977

(2s)-2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoylcarnitine

Structural Information

Molecular Formula
C18H33N4O9S
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CNC(=O)C(CSCO)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C18H32N4O9S/c1-22(2,3)8-11(6-15(25)26)31-16(27)7-20-17(28)13(9-32-10-23)21-14(24)5-4-12(19)18(29)30/h11-13,23H,4-10,19H2,1-3H3,(H3-,20,21,24,25,26,28,29,30)/p+1
InChIKey
AMQDQWKEWVOMFO-UHFFFAOYSA-O
Compound name
[2-[2-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(hydroxymethylsulfanyl)propanoyl]amino]acetyl]oxy-3-carboxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.19684 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.20412 214.2
[M+Na]+ 504.18606 222.1
[M-H]- 480.18956 224.1
[M+NH4]+ 499.23066 220.0
[M+K]+ 520.16000 215.1
[M+H-H2O]+ 464.19410 207.2
[M+HCOO]- 526.19504 205.2
[M+CH3COO]- 540.21069 233.3
[M+Na-2H]- 502.17151 204.6
[M]+ 481.19629 204.4
[M]- 481.19739 204.4
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.