CID 131752629

3-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)CC(C(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)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-30(62)16-32(70-56)18-33(64)34(65)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6-
InChIKey
APFIPUUCQMNOEB-SREVYHEPSA-N
Compound name
(29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-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]+ 1145.5891 222.9
[M+Na]+ 1167.5710 222.1
[M-H]- 1143.5745 222.5
[M+NH4]+ 1162.6156 222.5
[M+K]+ 1183.5450 222.3
[M+H-H2O]+ 1127.5791 222.0
[M+HCOO]- 1189.5800 222.4
[M+CH3COO]- 1203.5957 222.3
[M+Na-2H]- 1165.5565 222.1
[M]+ 1144.5813 222.4
[M]- 1144.5823 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.