CID 171119021

3-ethanoyloxyisorenieratene

Structural Information

Molecular Formula
C42H50O2
SMILES
CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2C)OC(=O)C)C)C)/C)/C)C
InChI
InChI=1S/C42H50O2/c1-29(18-14-20-31(3)22-26-40-34(6)25-24-33(5)36(40)8)16-12-13-17-30(2)19-15-21-32(4)23-27-41-35(7)28-42(44-39(11)43)38(10)37(41)9/h12-28H,1-11H3/b13-12+,18-14+,19-15+,26-22+,27-23+,29-16+,30-17+,31-20+,32-21+
InChIKey
JVQHJTZHWCFJRO-LWXSITGBSA-N
Compound name
[2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3811 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.38838 247.2
[M+Na]+ 609.37032 250.3
[M-H]- 585.37382 251.7
[M+NH4]+ 604.41492 251.7
[M+K]+ 625.34426 238.8
[M+H-H2O]+ 569.37836 238.3
[M+HCOO]- 631.37930 259.6
[M+CH3COO]- 645.39495 267.2
[M+Na-2H]- 607.35577 231.3
[M]+ 586.38055 251.1
[M]- 586.38165 251.1
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

No patent data available for this compound.