CID 16745396

6-[(3e,5e,7s)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde

Structural Information

Molecular Formula
C19H24O4
SMILES
CC[C@H](C)/C=C(\C)/C=C/C(=O)CC1=CC(=C(C(=C1C=O)O)C)O
InChI
InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1
InChIKey
SRUILBLGVMJFPG-YDROHTJRSA-N
Compound name
6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

4
Patents

316.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.174726 174.7
[M+Na]+ 339.156668 181.0
[M-H]- 315.160174 175.5
[M+NH4]+ 334.201273 188.5
[M+K]+ 355.130608 176.6
[M+H-H2O]+ 299.164710 168.8
[M+HCOO]- 361.165651 191.6
[M+CH3COO]- 375.181301 207.4
[M+Na-2H]- 337.142116 170.6
[M]+ 316.16690142 177.1
[M]- 316.16799858 177.1
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