CID 90659211

7-deoxyloganetic aldehyde

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O

InChI

InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1

InChIKey

VWIYAPDYXJYDDI-JZKKDOLYSA-N

Compound name

(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 182.0943 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.101576	137.3
[M+Na]+	205.083518	145.2
[M-H]-	181.087024	141.1
[M+NH4]+	200.128123	158.6
[M+K]+	221.057458	143.9
[M+H-H2O]+	165.091560	133.0
[M+HCOO]-	227.092501	156.2
[M+CH3COO]-	241.108151	178.9
[M+Na-2H]-	203.068966	141.3
[M]+	182.09375142	136.3
[M]-	182.09484858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe