CID 101297698

(e,2s)-2-hydroxy-2-((1r,2s)-1-hydroxy-2-methylbutyl)-9-((6r)-6-methyl-2,4-dioxooxan-3-yl)-6-methylidene-9-oxonon-3-enoic acid

Structural Information

Molecular Formula
C21H30O8
SMILES
CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O
InChI
InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1
InChIKey
OFVHHCDOMZQVQV-ZICDYRIUSA-N
Compound name
(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

410.19406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.201336 192.5
[M+Na]+ 433.183278 193.5
[M-H]- 409.186784 190.8
[M+NH4]+ 428.227883 194.2
[M+K]+ 449.157218 192.5
[M+H-H2O]+ 393.191320 187.0
[M+HCOO]- 455.192261 199.7
[M+CH3COO]- 469.207911 222.0
[M+Na-2H]- 431.168726 186.0
[M]+ 410.19351142 192.7
[M]- 410.19460858 192.7
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