CID 156580881

Formicolide b

Structural Information

Molecular Formula
C33H48O7
SMILES
C/C=C\[C@H](CC[C@@H](C)[C@H]([C@H](C)[C@@H]1C/C=C/C=C/[C@@H](C(=O)/C(=C/C=C/C(=C/[C@H](/C(=C/CC(=O)O1)/C)O)/C)/C)O)O)O
InChI
InChI=1S/C33H48O7/c1-7-12-27(34)19-17-25(5)32(38)26(6)30-16-10-8-9-15-28(35)33(39)24(4)14-11-13-22(2)21-29(36)23(3)18-20-31(37)40-30/h7-15,18,21,25-30,32,34-36,38H,16-17,19-20H2,1-6H3/b10-8+,12-7-,13-11+,15-9+,22-21+,23-18+,24-14+/t25-,26-,27-,28+,29-,30+,32-/m1/s1
InChIKey
AXOCJQRNBWAOMK-RGBILVFDSA-N
Compound name
(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(Z,2S,3R,4R,7S)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.34 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.34728 236.9
[M+Na]+ 579.32922 237.7
[M-H]- 555.33272 235.7
[M+NH4]+ 574.37382 234.6
[M+K]+ 595.30316 235.4
[M+H-H2O]+ 539.33726 234.0
[M+HCOO]- 601.33820 242.5
[M+CH3COO]- 615.35385 240.9
[M+Na-2H]- 577.31467 224.1
[M]+ 556.33945 233.2
[M]- 556.34055 233.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.