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]+ 1079.5938 323.1
[M+Na]+ 1101.5757 323.1
[M+NH4]+ 1096.6203 323.1
[M+K]+ 1117.5497 323.2
[M-H]- 1077.5792 323.0
[M+Na-2H]- 1099.5612 323.2
[M]+ 1078.5860 323.1
[M]- 1078.5870 323.1
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.