CID 131752630

4-hydroxy-7-oxociguatoxin

Structural Information

Molecular Formula
C60H88O21
SMILES
CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CC(CO5)O)C)C)O)C)OC6CC7C(C(CC8C(O7)C/C=C\CC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC(=O)CC(O3)C(CC(CO)O)O)O)O)(OC6C1)C
InChI
InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-32(64)25-69-60)73-45-22-51-59(5,80-46(45)15-26)50(66)21-44-35(75-51)9-7-6-8-34-36(72-44)10-11-38-37(70-34)12-13-39-42(71-38)19-49-57(76-39)53(68)56-47(74-49)18-30(62)17-40(77-56)33(65)16-31(63)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6-
InChIKey
STINGUNOUQIMKH-SREVYHEPSA-N
Compound name
(29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(1,3,4-trihydroxybutyl)spiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,2'-oxolane]-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1144.5818 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.589076 222.9
[M+Na]+ 1167.571018 222.1
[M-H]- 1143.574524 222.5
[M+NH4]+ 1162.615623 222.5
[M+K]+ 1183.544958 222.3
[M+H-H2O]+ 1127.579060 222.0
[M+HCOO]- 1189.580001 222.4
[M+CH3COO]- 1203.595651 222.3
[M+Na-2H]- 1165.556466 222.1
[M]+ 1144.58125142 222.4
[M]- 1144.58234858 222.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.