CID 445603

Dihydro mupirocin

Structural Information

Molecular Formula
C26H46O9
SMILES
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)CC(C)CC(=O)OCCCCCCCCC(=O)O)[C@H](C)O
InChI
InChI=1S/C26H46O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h16-21,24-27,31-32H,4-15H2,1-3H3,(H,28,29)/t16?,17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChIKey
BLLCNILVBRPJAH-OAOSLEDJSA-N
Compound name
9-[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-methylbutanoyl]oxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.31418 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.32146 215.7
[M+Na]+ 525.30340 215.5
[M-H]- 501.30690 216.7
[M+NH4]+ 520.34800 213.0
[M+K]+ 541.27734 214.1
[M+H-H2O]+ 485.31144 208.4
[M+HCOO]- 547.31238 220.2
[M+CH3COO]- 561.32803 240.1
[M+Na-2H]- 523.28885 206.8
[M]+ 502.31363 223.4
[M]- 502.31473 223.4
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.