CID 442686

Kandelin a-1

Structural Information

Molecular Formula
C39H32O15
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O
InChI
InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
InChIKey
NWZBNZUABGSPSN-ZBBQFUFDSA-N
Compound name
(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

740.17413 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.18141 255.2
[M+Na]+ 763.16335 263.0
[M-H]- 739.16685 253.6
[M+NH4]+ 758.20795 259.0
[M+K]+ 779.13729 257.5
[M+H-H2O]+ 723.17139 248.2
[M+HCOO]- 785.17233 260.4
[M+CH3COO]- 799.18798 263.8
[M+Na-2H]- 761.14880 279.4
[M]+ 740.17358 277.5
[M]- 740.17468 277.5
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