CID 171119214

Alpha-carboxyethylhydroxychroman taurine

Structural Information

Molecular Formula
C18H27NO6S
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)NCCS(=O)(=O)O)C(=C1O)C)C
InChI
InChI=1S/C18H27NO6S/c1-11-12(2)17-14(13(3)16(11)21)5-7-18(4,25-17)8-6-15(20)19-9-10-26(22,23)24/h21H,5-10H2,1-4H3,(H,19,20)(H,22,23,24)/t18-/m0/s1
InChIKey
NUOXYTRMTRCUAT-SFHVURJKSA-N
Compound name
2-[3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1559 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16318 185.8
[M+Na]+ 408.14512 191.9
[M-H]- 384.14862 187.6
[M+NH4]+ 403.18972 198.4
[M+K]+ 424.11906 189.5
[M+H-H2O]+ 368.15316 180.7
[M+HCOO]- 430.15410 195.1
[M+CH3COO]- 444.16975 217.7
[M+Na-2H]- 406.13057 188.3
[M]+ 385.15535 191.2
[M]- 385.15645 191.2
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

No patent data available for this compound.