CID 119551

Holotoxin a1

Structural Information

Molecular Formula
C66H104O31
SMILES
CC1C(C(C(C(O1)OC2C(C(C(CO2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC)O)O)O)OC5CCC6(C(C5(C)C)CCC7C6=CCC89C7(CC(=O)C8C(OC9=O)(C)CCCC(=C)C)C)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)O)OC)O)O
InChI
InChI=1S/C66H104O31/c1-26(2)12-11-17-65(8)54-30(70)20-64(7)29-13-14-36-62(4,5)37(16-18-63(36,6)28(29)15-19-66(54,64)61(82)97-65)92-53-41(75)35(91-57-47(81)52(40(74)34(23-69)88-57)95-59-46(80)51(84-10)39(73)33(22-68)90-59)25-86-60(53)96-56-43(77)42(76)48(27(3)87-56)93-55-44(78)49(31(71)24-85-55)94-58-45(79)50(83-9)38(72)32(21-67)89-58/h15,27,29,31-60,67-69,71-81H,1,11-14,16-25H2,2-10H3
InChIKey
ZFOUAAXBXISYFU-UHFFFAOYSA-N
Compound name
16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

13
Patents

1392.6561 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1393.6634 357.6
[M+Na]+ 1415.6453 354.5
[M+NH4]+ 1410.6899 356.8
[M+K]+ 1431.6193 360.6
[M-H]- 1391.6488 352.7
[M+Na-2H]- 1413.6308 375.2
[M]+ 1392.6556 356.5
[M]- 1392.6566 356.5
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