CID 9927350

(r)-pantetheine sulfonate

Structural Information

Molecular Formula
C11H22N2O7S
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS(=O)(=O)O)O
InChI
InChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/t9-/m0/s1
InChIKey
PSAJPLNSWWYXDV-VIFPVBQESA-N
Compound name
2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.11478 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12206 170.9
[M+Na]+ 349.10400 172.4
[M-H]- 325.10750 165.8
[M+NH4]+ 344.14860 181.7
[M+K]+ 365.07794 170.9
[M+H-H2O]+ 309.11204 164.9
[M+HCOO]- 371.11298 181.1
[M+CH3COO]- 385.12863 202.2
[M+Na-2H]- 347.08945 171.5
[M]+ 326.11423 172.5
[M]- 326.11533 172.5
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

patents stripe