CID 36812

Methyloctylpyran

Structural Information

Molecular Formula
C25H38O2
SMILES
CCCCCCCC(C)C1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O
InChI
InChI=1S/C25H38O2/c1-6-7-8-9-10-11-18(3)19-15-22(26)24-20-14-17(2)12-13-21(20)25(4,5)27-23(24)16-19/h15-18,26H,6-14H2,1-5H3
InChIKey
NBBNVTWUGVPAOI-UHFFFAOYSA-N
Compound name
6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

370.28717 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.29445 196.9
[M+Na]+ 393.27639 201.8
[M-H]- 369.27989 200.1
[M+NH4]+ 388.32099 211.9
[M+K]+ 409.25033 197.4
[M+H-H2O]+ 353.28443 189.3
[M+HCOO]- 415.28537 207.8
[M+CH3COO]- 429.30102 223.3
[M+Na-2H]- 391.26184 196.3
[M]+ 370.28662 198.5
[M]- 370.28772 198.5
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