CID 6476059

4-[(1e)-3-[[(1r)-1,5-dimethylhex-4-enyl]-tetramethyl-[?]yl]oxybuta-1,3-dienyl]-2-methoxy-phenol

Structural Information

Molecular Formula
C41H60O3
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CC[C@@H](C5(C)C)OC(=C)/C=C/C6=CC(=C(C=C6)O)OC)C)C
InChI
InChI=1S/C41H60O3/c1-27(2)11-10-12-28(3)31-19-21-39(8)35-18-17-34-37(5,6)36(20-22-40(34)26-41(35,40)24-23-38(31,39)7)44-29(4)13-14-30-15-16-32(42)33(25-30)43-9/h11,13-16,25,28,31,34-36,42H,4,10,12,17-24,26H2,1-3,5-9H3/b14-13+/t28-,31-,34+,35+,36+,38-,39+,40?,41?/m1/s1
InChIKey
NVJPRQASQAPOJJ-WSAVZUCRSA-N
Compound name
2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.4542 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.46148 242.6
[M+Na]+ 623.44342 244.5
[M-H]- 599.44692 247.7
[M+NH4]+ 618.48802 253.7
[M+K]+ 639.41736 239.9
[M+H-H2O]+ 583.45146 235.9
[M+HCOO]- 645.45240 240.5
[M+CH3COO]- 659.46805 263.5
[M+Na-2H]- 621.42887 234.6
[M]+ 600.45365 242.8
[M]- 600.45475 242.8
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.