CID 131752628

7-oxociguatoxin

Structural Information

Molecular Formula
C60H86O20
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=C\C(CO)O)O)O)(OC6C1)C
InChI
InChI=1S/C60H86O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-31,33-58,61-62,64-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
InChIKey
UNXJZYZQFRPZGK-QOXWLJPHSA-N
Compound name
(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethylspiro[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

1126.5713 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.578576 222.7
[M+Na]+ 1149.560518 221.9
[M-H]- 1125.564024 222.3
[M+NH4]+ 1144.605123 222.3
[M+K]+ 1165.534458 222.0
[M+H-H2O]+ 1109.568560 221.7
[M+HCOO]- 1171.569501 222.2
[M+CH3COO]- 1185.585151 222.1
[M+Na-2H]- 1147.545966 221.9
[M]+ 1126.57075142 222.2
[M]- 1126.57184858 222.2
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.