CID 14373218

[2-methoxy-5-[7-[6-[(6-methyl-3,4,5-trisulfooxyoxan-2-yl)oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-2-yl]phenyl] hydrogen sulfate

Structural Information

Molecular Formula
C28H32O39S8
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
YCGANVWZEQAZHF-UHFFFAOYSA-N
Compound name
[2-methoxy-5-[7-[6-[(6-methyl-3,4,5-trisulfooxyoxan-2-yl)oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-2-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1247.8286 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.8359 245.5
[M+Na]+ 1270.8178 255.6
[M-H]- 1246.8213 252.5
[M+NH4]+ 1265.8624 251.4
[M+K]+ 1286.7918 244.6
[M+H-H2O]+ 1230.8259 248.1
[M+HCOO]- 1292.8268 252.9
[M+CH3COO]- 1306.8425 255.5
[M+Na-2H]- 1268.8033 265.7
[M]+ 1247.8281 262.6
[M]- 1247.8291 262.6
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.