CID 71718795

Viscumneoside v

Structural Information

Molecular Formula
C32H40O19
SMILES
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O
InChI
InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21+,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m0/s1
InChIKey
HUBUCUOTSSVULF-UZTVYBTHSA-N
Compound name
(2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

728.2164 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.22368 253.0
[M+Na]+ 751.20562 255.7
[M-H]- 727.20912 251.0
[M+NH4]+ 746.25022 254.6
[M+K]+ 767.17956 259.5
[M+H-H2O]+ 711.21366 247.4
[M+HCOO]- 773.21460 256.0
[M+CH3COO]- 787.23025 259.5
[M+Na-2H]- 749.19107 270.7
[M]+ 728.21585 256.5
[M]- 728.21695 256.5
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