CID 16132254

Camelliatannin f

Structural Information

Molecular Formula
C48H34O26
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=O)C4(C7C(=O)O5)O3)O)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/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2
InChIKey
QVQMITBCNKWSNM-UHFFFAOYSA-N
Compound name
9-(3,4-dihydroxyphenyl)-15-(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)-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

55
Patents

1026.1338 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.1411 300.5
[M+Na]+ 1049.1230 310.5
[M-H]- 1025.1265 302.6
[M+NH4]+ 1044.1676 305.2
[M+K]+ 1065.0970 303.0
[M+H-H2O]+ 1009.1311 297.9
[M+HCOO]- 1071.1320 305.4
[M+CH3COO]- 1085.1477 307.4
[M+Na-2H]- 1047.1085 317.6
[M]+ 1026.1333 319.3
[M]- 1026.1343 319.3
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