CID 14187150

Sagittatoside c

Structural Information

Molecular Formula
C35H42O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)O
InChI
InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22+,24-,25+,27-,28+,31+,33+,34-,35-/m0/s1
InChIKey
QGVUYZAEBBWPRU-RTHLAZLQSA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

718.2473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.25458 259.6
[M+Na]+ 741.23652 263.3
[M-H]- 717.24002 257.8
[M+NH4]+ 736.28112 261.5
[M+K]+ 757.21046 256.1
[M+H-H2O]+ 701.24456 251.5
[M+HCOO]- 763.24550 263.0
[M+CH3COO]- 777.26115 266.4
[M+Na-2H]- 739.22197 284.6
[M]+ 718.24675 273.6
[M]- 718.24785 273.6
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

patents stripe