CID 11284954

[(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

Structural Information

Molecular Formula
C42H58O3
SMILES
CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C42H58O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-26,37-39,44H,27-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,39-/m0/s1
InChIKey
DPRVOPNEXZNBGX-UNJNJUTFSA-N
Compound name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.4386 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.44588 246.8
[M+Na]+ 633.42782 246.7
[M-H]- 609.43132 248.3
[M+NH4]+ 628.47242 253.2
[M+K]+ 649.40176 237.0
[M+H-H2O]+ 593.43586 241.3
[M+HCOO]- 655.43680 252.3
[M+CH3COO]- 669.45245 266.4
[M+Na-2H]- 631.41327 231.4
[M]+ 610.43805 245.2
[M]- 610.43915 245.2
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.