CID 102438707

(3s,4r,5s,6s,7r,16r,17s,18s,19r,20s)-23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione

Structural Information

Molecular Formula
C31H33O19
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C(CC(=O)O1)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C31H32O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,19-20,22-27,30-31,35,37-42H,7-9H2,(H2-,32,33,34)/p+1/t15?,19-,20-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
InChIKey
QFZHDMKCXNVVKG-PVYCLFTASA-O
Compound name
(3S,4R,5S,6S,7R,16R,17S,18S,19R,20S)-23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.1616 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.16888 244.6
[M+Na]+ 732.15082 246.7
[M-H]- 708.15432 237.4
[M+NH4]+ 727.19542 245.8
[M+K]+ 748.12476 243.7
[M+H-H2O]+ 692.15886 242.3
[M+HCOO]- 754.15980 247.5
[M+CH3COO]- 768.17545 251.1
[M+Na-2H]- 730.13627 267.3
[M]+ 709.16105 264.6
[M]- 709.16215 264.6
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.