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
1
Annotation Hits

0
References

1
Patents

472.26724 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.27452 206.9
[M+Na]+ 495.25646 207.9
[M-H]- 471.25996 208.4
[M+NH4]+ 490.30106 205.4
[M+K]+ 511.23040 206.2
[M+H-H2O]+ 455.26450 200.0
[M+HCOO]- 517.26544 212.3
[M+CH3COO]- 531.28109 233.6
[M+Na-2H]- 493.24191 198.8
[M]+ 472.26669 213.2
[M]- 472.26779 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