CID 5492426

Viscumneoside iv

Structural Information

Molecular Formula
C29H32O16
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22-,24+,25-,28+,29?/m1/s1
InChIKey
ZPMHWGODKDJELN-IFZGUCFQSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

636.169 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 238.8
[M+Na]+ 659.15822 242.8
[M-H]- 635.16172 237.2
[M+NH4]+ 654.20282 240.5
[M+K]+ 675.13216 234.7
[M+H-H2O]+ 619.16626 227.9
[M+HCOO]- 681.16720 242.4
[M+CH3COO]- 695.18285 262.5
[M+Na-2H]- 657.14367 260.6
[M]+ 636.16845 250.4
[M]- 636.16955 250.4
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.