CID 155802258

Mycosporine-tau

Structural Information

Molecular Formula
C10H17NO7S
SMILES
COC1=C(C[C@](CC1=O)(CO)O)NCCS(=O)(=O)O
InChI
InChI=1S/C10H17NO7S/c1-18-9-7(11-2-3-19(15,16)17)4-10(14,6-12)5-8(9)13/h11-12,14H,2-6H2,1H3,(H,15,16,17)/t10-/m0/s1
InChIKey
OXQJFBVEKRZTDE-JTQLQIEISA-N
Compound name
2-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.07257 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07985 159.0
[M+Na]+ 318.06179 164.8
[M-H]- 294.06529 158.0
[M+NH4]+ 313.10639 174.1
[M+K]+ 334.03573 162.3
[M+H-H2O]+ 278.06983 154.5
[M+HCOO]- 340.07077 171.6
[M+CH3COO]- 354.08642 192.9
[M+Na-2H]- 316.04724 162.7
[M]+ 295.07202 161.3
[M]- 295.07312 161.3
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.