CID 171118962

3,3'-diethanoyloxyisorenieratene

Structural Information

Molecular Formula
C44H52O4
SMILES
CC1=CC(=C(C(=C1/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)/C)C)C)OC(=O)C
InChI
InChI=1S/C44H52O4/c1-29(19-15-21-31(3)23-25-41-33(5)27-43(47-39(11)45)37(9)35(41)7)17-13-14-18-30(2)20-16-22-32(4)24-26-42-34(6)28-44(48-40(12)46)38(10)36(42)8/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
InChIKey
LULRKRLJAMFUBF-QQXHRLQXSA-N
Compound name
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-acetyloxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.38654 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.39382 257.0
[M+Na]+ 667.37576 259.8
[M-H]- 643.37926 261.6
[M+NH4]+ 662.42036 253.8
[M+K]+ 683.34970 249.9
[M+H-H2O]+ 627.38380 248.2
[M+HCOO]- 689.38474 253.9
[M+CH3COO]- 703.40039 277.6
[M+Na-2H]- 665.36121 239.2
[M]+ 644.38599 263.5
[M]- 644.38709 263.5
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

No patent data available for this compound.