CID 10146160

Sagittatoside b

Structural Information

Molecular Formula
C32H38O14
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](CO5)O)O)O)O)O
InChI
InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1
InChIKey
BVDGQVAUJNUPGW-JGSSSOFVSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

10
Patents

646.22614 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.23342 247.7
[M+Na]+ 669.21536 251.9
[M-H]- 645.21886 244.6
[M+NH4]+ 664.25996 249.5
[M+K]+ 685.18930 245.7
[M+H-H2O]+ 629.22340 239.4
[M+HCOO]- 691.22434 251.2
[M+CH3COO]- 705.23999 255.0
[M+Na-2H]- 667.20081 271.9
[M]+ 646.22559 260.6
[M]- 646.22669 260.6
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