CID 24755571

5-(1-oxopropan-2-yl)isolongifol-5-ene

Structural Information

Molecular Formula
C18H28O
SMILES
CC(C=O)C1=C2[C@@]3(CC[C@@H](C3)C2(C)C)C(CC1)(C)C
InChI
InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1
InChIKey
UZEYTOTWRRZDNB-UAGUUWOPSA-N
Compound name
2-[(1R,8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.21402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.22130 164.4
[M+Na]+ 283.20324 172.4
[M-H]- 259.20674 168.8
[M+NH4]+ 278.24784 193.3
[M+K]+ 299.17718 167.8
[M+H-H2O]+ 243.21128 160.9
[M+HCOO]- 305.21222 180.5
[M+CH3COO]- 319.22787 200.7
[M+Na-2H]- 281.18869 165.5
[M]+ 260.21347 164.7
[M]- 260.21457 164.7
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

patents stripe