CID 440304

N-[(r)-4-phosphopantothenoyl]-l-cysteine

Structural Information

Molecular Formula
C12H23N2O9PS
SMILES
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
InChI
InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1
InChIKey
XQYALQVLCNHCFT-CBAPKCEASA-N
Compound name
(2R)-2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

174
Patents

402.08618 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09346 190.1
[M+Na]+ 425.07540 200.6
[M+NH4]+ 420.12000 198.0
[M+K]+ 441.04934 192.8
[M-H]- 401.07890 195.5
[M+Na-2H]- 423.06085 200.4
[M]+ 402.08563 193.2
[M]- 402.08673 193.2
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