CID 3001478

Spicataside acetate

Structural Information

Molecular Formula
C54H48O24
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)OC(=O)C)C(=O)C=C(O3)C4=CC=C(C=C4)OC(=O)C)C5C(OC6=C(C5=O)C(=CC(=C6)OC(=O)C)OC(=O)C)C7=CC=C(C=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C54H48O24/c1-23(55)66-22-43-50(72-29(7)61)52(73-30(8)62)53(74-31(9)63)54(78-43)77-42-21-41(71-28(6)60)44-37(64)20-38(32-10-14-34(15-11-32)67-24(2)56)75-51(44)46(42)47-48(65)45-39(70-27(5)59)18-36(69-26(4)58)19-40(45)76-49(47)33-12-16-35(17-13-33)68-25(3)57/h10-21,43,47,49-50,52-54H,22H2,1-9H3/t43-,47?,49?,50-,52+,53-,54-/m1/s1
InChIKey
YRPRIZDKECPEQR-BRKXQSCRSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-8-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1080.2535 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.2608 318.1
[M+Na]+ 1103.2427 320.6
[M-H]- 1079.2462 326.4
[M+NH4]+ 1098.2873 322.0
[M+K]+ 1119.2167 305.8
[M+H-H2O]+ 1063.2508 307.0
[M+HCOO]- 1125.2517 322.1
[M+CH3COO]- 1139.2674 324.0
[M+Na-2H]- 1101.2282 344.5
[M]+ 1080.2530 347.6
[M]- 1080.2540 347.6
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.