CID 131752782

Pectenotoxin 2 secoacid

Structural Information

Molecular Formula
C47H72O15
SMILES
CC1CCOC(C1O)(C2CC(C(O2)/C=C/C(=C/C(C)CC3(CCC(O3)C45CCC(O4)(CC(O5)C6C(=O)CC(O6)(C)C(C7CCC8(O7)CCCC(O8)C(C)C(=O)O)O)C)C)/C)O)O
InChI
InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+
InChIKey
DGIMWLBARADZNP-UGXWGHHOSA-N
Compound name
2-[2-[[5-[1-[5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.4871 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.49438 267.7
[M+Na]+ 899.47632 264.2
[M-H]- 875.47982 273.0
[M+NH4]+ 894.52092 269.9
[M+K]+ 915.45026 278.6
[M+H-H2O]+ 859.48436 265.5
[M+HCOO]- 921.48530 270.7
[M+CH3COO]- 935.50095 273.5
[M+Na-2H]- 897.46177 283.8
[M]+ 876.48655 275.0
[M]- 876.48765 275.0
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.