CID 102303030

Isospathulenol

Structural Information

Molecular Formula
C15H24O
SMILES
CC1=C2CC[C@]([C@H]2[C@H]3[C@H](C3(C)C)CC1)(C)O
InChI
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1
InChIKey
FPRYGNYXOFHMLF-BHPKHCPMSA-N
Compound name
(1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

40
Patents

220.18271 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.189986 145.1
[M+Na]+ 243.171928 153.8
[M-H]- 219.175434 151.2
[M+NH4]+ 238.216533 164.9
[M+K]+ 259.145868 152.2
[M+H-H2O]+ 203.179970 142.5
[M+HCOO]- 265.180911 160.7
[M+CH3COO]- 279.196561 157.2
[M+Na-2H]- 241.157376 148.8
[M]+ 220.18216142 144.7
[M]- 220.18325858 144.7
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

patents stripe