CID 435458

Tetraphyllin b sulfate

Structural Information

Molecular Formula
C12H17NO10S
SMILES
C1C(C=CC1(C#N)OC2C(C(C(C(O2)CO)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C12H17NO10S/c13-5-12(2-1-6(3-12)23-24(18,19)20)22-11-10(17)9(16)8(15)7(4-14)21-11/h1-2,6-11,14-17H,3-4H2,(H,18,19,20)
InChIKey
OXUIYNFEUWRHJJ-UHFFFAOYSA-N
Compound name
[4-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0573 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06458 178.2
[M+Na]+ 390.04652 185.8
[M-H]- 366.05002 179.1
[M+NH4]+ 385.09112 188.7
[M+K]+ 406.02046 184.5
[M+H-H2O]+ 350.05456 168.6
[M+HCOO]- 412.05550 183.4
[M+CH3COO]- 426.07115 209.1
[M+Na-2H]- 388.03197 179.7
[M]+ 367.05675 175.6
[M]- 367.05785 175.6
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

No patent data available for this compound.