CID 16130315

Remurin b

Structural Information

Molecular Formula
C41H30O27
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
InChI
InChI=1S/C41H30O27/c42-8-23(66-41(63)14-7-20(48)30(54)33(57)34(14)65-22-4-10(37(58)59)1-17(45)27(22)51)36(68-38(60)11-2-15(43)26(50)16(44)3-11)35-21(49)9-64-39(61)12-5-18(46)28(52)31(55)24(12)25-13(40(62)67-35)6-19(47)29(53)32(25)56/h1-8,21,23,35-36,43-57H,9H2,(H,58,59)
InChIKey
MRVGGLFDCQXIGK-UHFFFAOYSA-N
Compound name
3-[6-[1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.0975 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.10478 298.1
[M+Na]+ 977.08672 304.0
[M-H]- 953.09022 303.2
[M+NH4]+ 972.13132 301.3
[M+K]+ 993.06066 289.6
[M+H-H2O]+ 937.09476 283.5
[M+HCOO]- 999.09570 301.6
[M+CH3COO]- 1013.1114 303.9
[M+Na-2H]- 975.07217 321.1
[M]+ 954.09695 314.9
[M]- 954.09805 314.9
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.