CID 20055691

Pseudomonic acid b

Structural Information

Molecular Formula
C26H44O10
SMILES
C[C@H]([C@H]1[C@@H](O1)C[C@]2(CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)O)[C@H](C)O
InChI
InChI=1S/C26H44O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,23-25,27,31-33H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,23-,24-,25-,26+/m0/s1
InChIKey
JGKQAKOVZJHZTF-LHSFDMIQSA-N
Compound name
9-[(E)-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]but-2-enoyl]oxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

62
Patents

516.29346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.30074 218.6
[M+Na]+ 539.28268 222.0
[M+NH4]+ 534.32728 222.4
[M+K]+ 555.25662 222.0
[M-H]- 515.28618 220.0
[M+Na-2H]- 537.26813 216.1
[M]+ 516.29291 220.8
[M]- 516.29401 220.8
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

patents stripe