CID 131753053

Alatanin a

Structural Information

Molecular Formula
C67H81O39
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC(=O)/C=C/C9=CC(=C(C(=C9)OC)O)OC)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1
InChIKey
HWNDTEYNINVJQQ-UHFFFAOYSA-O
Compound name
[6-[3-[6-[[3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-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

1
Patents

1509.4355 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1510.4428 353.4
[M+Na]+ 1532.4247 363.4
[M-H]- 1508.4282 361.7
[M+NH4]+ 1527.4693 359.7
[M+K]+ 1548.3987 353.6
[M+H-H2O]+ 1492.4328 357.6
[M+HCOO]- 1554.4337 358.6
[M+CH3COO]- 1568.4494 359.1
[M+Na-2H]- 1530.4102 388.5
[M]+ 1509.4350 374.2
[M]- 1509.4360 374.2
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