CID 490415

(1r,2r,5s)-5-({[2,6-dideoxy-3,4-o-(1-methylethylidene)-b-d-ribo-hexopyranosyl]oxy}methyl)-2-formyl-1,2-dimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C19H30O7
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@@H](O1)OC[C@H]3CC[C@@]([C@]3(C)C(=O)O)(C)C=O)OC(O2)(C)C
InChI
InChI=1S/C19H30O7/c1-11-15-13(25-17(2,3)26-15)8-14(24-11)23-9-12-6-7-18(4,10-20)19(12,5)16(21)22/h10-15H,6-9H2,1-5H3,(H,21,22)/t11-,12-,13+,14-,15-,18+,19+/m1/s1
InChIKey
ZLXJUQYTAFMHRO-BPNSTGNWSA-N
Compound name
(1R,2R,5S)-5-[[(3aR,4R,6R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-2-formyl-1,2-dimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.19916 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.206436 179.3
[M+Na]+ 393.188378 185.8
[M-H]- 369.191884 186.9
[M+NH4]+ 388.232983 197.6
[M+K]+ 409.162318 187.2
[M+H-H2O]+ 353.196420 178.2
[M+HCOO]- 415.197361 190.7
[M+CH3COO]- 429.213011 214.7
[M+Na-2H]- 391.173826 180.8
[M]+ 370.19861142 183.7
[M]- 370.19970858 183.7
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

No patent data available for this compound.