CID 73157207

3-o-alpha-l-arabinopyranosylcinnamtannin b1

Structural Information

Molecular Formula
C50H44O22
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)OC9C(C(C(CO9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2
InChIKey
QWIMQWJUSBZQGZ-UHFFFAOYSA-N
Compound name
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-21-(3,4,5-trihydroxyoxan-2-yl)oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

996.2324 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.23968 287.2
[M+Na]+ 1019.2216 296.0
[M-H]- 995.22512 287.2
[M+NH4]+ 1014.2662 292.1
[M+K]+ 1035.1956 291.7
[M+H-H2O]+ 979.22966 288.3
[M+HCOO]- 1041.2306 292.8
[M+CH3COO]- 1055.2463 295.1
[M+Na-2H]- 1017.2071 313.8
[M]+ 996.23185 312.1
[M]- 996.23295 312.1
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.