CID 10371677

138079-60-4

Structural Information

Molecular Formula
C29H32O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11-,19-,21+,22-,23+,24+,25-,28-,29-/m0/s1
InChIKey
BNUCXCGZTSEDGK-PPGKSNAPSA-N
Compound name
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.17413 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.18141 242.1
[M+Na]+ 643.16335 245.9
[M-H]- 619.16685 238.9
[M+NH4]+ 638.20795 243.8
[M+K]+ 659.13729 240.2
[M+H-H2O]+ 603.17139 234.2
[M+HCOO]- 665.17233 245.6
[M+CH3COO]- 679.18798 249.5
[M+Na-2H]- 641.14880 265.7
[M]+ 620.17358 254.0
[M]- 620.17468 254.0
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.