CID 16130314

Remurin a

Structural Information

Molecular Formula
C48H34O31
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)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)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C48H34O31/c49-17-2-12(3-18(50)29(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)32(60)35(63)27(14)28-15(46(71)76-39)8-23(55)33(61)36(28)64)75-48(79-44(69)13-4-19(51)30(58)20(52)5-13)41(40)78-47(72)16-9-24(56)34(62)37(65)38(16)74-25-6-11(42(66)67)1-21(53)31(25)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)
InChIKey
XCCSZSWHDOGTIE-UHFFFAOYSA-N
Compound name
3-[6-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1106.1084 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.1157 318.7
[M+Na]+ 1129.0976 326.7
[M-H]- 1105.1011 325.5
[M+NH4]+ 1124.1422 323.0
[M+K]+ 1145.0716 312.4
[M+H-H2O]+ 1089.1057 308.6
[M+HCOO]- 1151.1066 322.9
[M+CH3COO]- 1165.1223 324.5
[M+Na-2H]- 1127.0831 343.0
[M]+ 1106.1079 336.5
[M]- 1106.1089 336.5
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.