CID 440217

Pantothenoylcysteine

Structural Information

Molecular Formula
C12H22N2O6S
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
InChI
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
InChIKey
QSYCTARXWYLMOF-CBAPKCEASA-N
Compound name
(2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

26
Patents

322.11984 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12712 174.0
[M+Na]+ 345.10906 174.3
[M-H]- 321.11256 168.7
[M+NH4]+ 340.15366 184.9
[M+K]+ 361.08300 173.3
[M+H-H2O]+ 305.11710 167.6
[M+HCOO]- 367.11804 183.0
[M+CH3COO]- 381.13369 205.1
[M+Na-2H]- 343.09451 170.3
[M]+ 322.11929 174.6
[M]- 322.12039 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe