CID 101318129

(1s,3r,4s)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C40H50O2
SMILES
C[C@H]1C(=O)[C@@H]2CC([C@]1(O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC3=C(C=CCC3(C)C)C)/C)/C)(C)C
InChI
InChI=1S/C40H50O2/c1-29(18-13-20-31(3)23-24-35-33(5)22-15-26-38(35,7)8)16-11-12-17-30(2)19-14-21-32(4)25-27-40-34(6)37(41)36(42-40)28-39(40,9)10/h11-22,25,27,34,36H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,27-25+,29-16+,30-17+,31-20+,32-21+/t34-,36-,40-/m0/s1
InChIKey
JNXSPGFSPYDPCU-LJPWSPPJSA-N
Compound name
(1S,3R,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3811 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.38838 246.5
[M+Na]+ 585.37032 254.4
[M-H]- 561.37382 249.2
[M+NH4]+ 580.41492 259.8
[M+K]+ 601.34426 238.1
[M+H-H2O]+ 545.37836 237.0
[M+HCOO]- 607.37930 250.7
[M+CH3COO]- 621.39495 255.9
[M+Na-2H]- 583.35577 234.2
[M]+ 562.38055 242.0
[M]- 562.38165 242.0
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

No patent data available for this compound.