CID 16131433

Camelliatannin g

Structural Information

Molecular Formula
C49H34O29
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)
InChIKey
MMIYRWRTSJNIBU-UHFFFAOYSA-N
Compound name
20-(3,4-dihydroxyphenyl)-14-(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)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

23
Patents

1086.1185 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.1258 304.6
[M+Na]+ 1109.1077 313.8
[M-H]- 1085.1112 306.9
[M+NH4]+ 1104.1523 309.0
[M+K]+ 1125.0817 302.7
[M+H-H2O]+ 1069.1158 304.2
[M+HCOO]- 1131.1167 309.2
[M+CH3COO]- 1145.1324 311.0
[M+Na-2H]- 1107.0932 325.8
[M]+ 1086.1180 323.4
[M]- 1086.1190 323.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe