CID 176515025

(1s,4r,5s,12s,13r)-5,13,16,18-tetrahydroxy-4,12-bis(4-hydroxyphenyl)-3,11,21-trioxapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-15(20),16,18-triene-8,14-dione

Structural Information

Molecular Formula
C30H26O11
SMILES
C1[C@@H]([C@H](OC2C1C(=O)CC3[C@@]24[C@]([C@@H](O3)C5=CC=C(C=C5)O)(C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O
InChI
InChI=1S/C30H26O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,18,21,23,25,27-28,31-33,35-36,38H,11-12H2/t18?,21-,23?,25+,27-,28?,29+,30-/m0/s1
InChIKey
DTQHDMRMBVIIHA-QRYWLJSDSA-N
Compound name
(1S,4R,5S,12S,13R)-5,13,16,18-tetrahydroxy-4,12-bis(4-hydroxyphenyl)-3,11,21-trioxapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-15,17,19-triene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1475 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.15478 227.0
[M+Na]+ 585.13672 232.7
[M-H]- 561.14022 235.1
[M+NH4]+ 580.18132 231.7
[M+K]+ 601.11066 233.4
[M+H-H2O]+ 545.14476 217.7
[M+HCOO]- 607.14570 225.7
[M+CH3COO]- 621.16135 231.7
[M+Na-2H]- 583.12217 248.9
[M]+ 562.14695 226.9
[M]- 562.14805 226.9
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.