CID 73814547

Guavin d

Structural Information

Molecular Formula
C51H38O29
SMILES
CC(=O)OC1COC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC1C4C5C(C6=C(C7C8=C(C(=C(C=C8C(=O)O4)O)O)OC7(C(C6=O)(O)O)O)C(=O)O5)C9=C(C=C(C1=C9OC(C(C1)O)C1=CC(=C(C=C1)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3
InChIKey
NCAYOGILTZXFSF-UHFFFAOYSA-N
Compound name
[10-[19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.14,7.05,18.06,11]icosa-1(18),6,8,10-tetraen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

1114.1499 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.1572 307.8
[M+Na]+ 1137.1391 312.1
[M+NH4]+ 1132.1837 311.0
[M+K]+ 1153.1131 319.7
[M-H]- 1113.1426 308.5
[M+Na-2H]- 1135.1246 326.1
[M]+ 1114.1494 310.1
[M]- 1114.1504 310.1
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