CID 42607807

Licorice glycoside d1

Structural Information

Molecular Formula
C35H36O15
SMILES
C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C(CO5)(COC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29-,30+,31?,32-,33-,34+,35?/m1/s1
InChIKey
KDXWZGOCBQGWEB-ISCAJFQMSA-N
Compound name
[(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.20544 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.21272 253.6
[M+Na]+ 719.19466 257.6
[M-H]- 695.19816 251.9
[M+NH4]+ 714.23926 255.6
[M+K]+ 735.16860 255.2
[M+H-H2O]+ 679.20270 242.7
[M+HCOO]- 741.20364 257.0
[M+CH3COO]- 755.21929 260.6
[M+Na-2H]- 717.18011 272.8
[M]+ 696.20489 265.5
[M]- 696.20599 265.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.