CID 131753052

Alatanin b

Structural Information

Molecular Formula
C61H71O34
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC(=O)/C=C/C9=CC(=C(C(=C9)OC)O)OC)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1
InChIKey
XGIATRRVWDRDPO-UHFFFAOYSA-O
Compound name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1347.3827 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1348.3900 339.4
[M+Na]+ 1370.3719 347.9
[M-H]- 1346.3754 345.2
[M+NH4]+ 1365.4165 345.0
[M+K]+ 1386.3459 338.8
[M+H-H2O]+ 1330.3800 340.7
[M+HCOO]- 1392.3809 344.3
[M+CH3COO]- 1406.3966 345.4
[M+Na-2H]- 1368.3574 372.9
[M]+ 1347.3822 363.3
[M]- 1347.3832 363.3
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

No patent data available for this compound.