CID 131752632

M-secociguatoxin 4a

Structural Information

Molecular Formula
C60H86O17
SMILES
CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C(O4)(CCCO)O)C)C)O)C)OC5CC6C(C(CC7C(O6)C/C=C\CC8C(O7)C=CC9C(O8)C=CC2C(O9)CC3C(O2)C(C2C(O3)CC=CC(O2)/C=C\C=C)O)O)(OC5C1)C
InChI
InChI=1S/C60H86O17/c1-7-8-13-34-14-11-17-41-56(66-34)53(64)57-49(70-41)26-43-40(73-57)21-20-38-39(68-43)19-18-37-35(67-38)15-9-10-16-36-45(69-37)28-50(62)59(6)51(72-36)29-46-47(76-59)25-30(2)24-42-44(71-46)27-48-54(74-42)32(4)52(63)58-55(75-48)31(3)33(5)60(65,77-58)22-12-23-61/h7-11,13-14,18-21,30-58,61-65H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8-
InChIKey
DNWYCZABINJZIX-KHGXCJAJSA-N
Compound name
(29Z)-16-[(1Z)-buta-1,3-dienyl]-45-(3-hydroxypropyl)-43,44,49,54,58-pentamethyl-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-4,14,23,29-tetraene-19,45,48,59-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.5865 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.593776 222.2
[M+Na]+ 1101.575718 221.4
[M-H]- 1077.579224 221.8
[M+NH4]+ 1096.620323 221.8
[M+K]+ 1117.549658 221.6
[M+H-H2O]+ 1061.583760 221.2
[M+HCOO]- 1123.584701 221.7
[M+CH3COO]- 1137.600351 221.6
[M+Na-2H]- 1099.561166 221.4
[M]+ 1078.58595142 221.7
[M]- 1078.58704858 221.7
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.