CID 72941720

Pseudomonic acid f

Structural Information

Molecular Formula
C24H40O9
SMILES
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCC(=O)O)/C)[C@H](C)O
InChI
InChI=1S/C24H40O9/c1-14(11-21(28)31-9-7-5-4-6-8-20(26)27)10-18-23(30)22(29)17(13-32-18)12-19-24(33-19)15(2)16(3)25/h11,15-19,22-25,29-30H,4-10,12-13H2,1-3H3,(H,26,27)/b14-11+/t15-,16-,17-,18-,19-,22+,23-,24-/m0/s1
InChIKey
MIVFEJHUAUQOLX-XUUZYBQDSA-N
Compound name
7-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

472.26724 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.274516 206.9
[M+Na]+ 495.256458 207.9
[M-H]- 471.259964 208.4
[M+NH4]+ 490.301063 205.4
[M+K]+ 511.230398 206.2
[M+H-H2O]+ 455.264500 200.0
[M+HCOO]- 517.265441 212.3
[M+CH3COO]- 531.281091 233.6
[M+Na-2H]- 493.241906 198.8
[M]+ 472.26669142 213.2
[M]- 472.26778858 213.2
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

patents stripe