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]+ 1127.5786 222.7
[M+Na]+ 1149.5605 221.9
[M-H]- 1125.5640 222.3
[M+NH4]+ 1144.6051 222.3
[M+K]+ 1165.5345 222.0
[M+H-H2O]+ 1109.5686 221.7
[M+HCOO]- 1171.5695 222.2
[M+CH3COO]- 1185.5852 222.1
[M+Na-2H]- 1147.5460 221.9
[M]+ 1126.5708 222.2
[M]- 1126.5718 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.