CID 14353734

Pectenotoxin 3

Structural Information

Molecular Formula
C47H68O15
SMILES
CC1CCOC(C1O)(C2CC3C(O2)/C=C/C(=C/C(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C=O)C)C)/C)O
InChI
InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+
InChIKey
BFHAYPLBUQVNNJ-GVLZMTCSSA-N
Compound name
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

872.4558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.46308 253.9
[M+Na]+ 895.44502 251.7
[M-H]- 871.44852 254.1
[M+NH4]+ 890.48962 254.6
[M+K]+ 911.41896 261.5
[M+H-H2O]+ 855.45306 250.8
[M+HCOO]- 917.45400 255.9
[M+CH3COO]- 931.46965 258.9
[M+Na-2H]- 893.43047 262.2
[M]+ 872.45525 255.2
[M]- 872.45635 255.2
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.