CID 24868322

[(1s,3r,6s,8r,11s,15r,16r)-7,7,11,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C41H60O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]34[C@]2(CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
InChI
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1
InChIKey
ZIWPYEIAPMTNTE-WTHHACQLSA-N
Compound name
[(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.44916 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.45644 244.3
[M+Na]+ 639.43838 245.6
[M-H]- 615.44188 249.2
[M+NH4]+ 634.48298 254.6
[M+K]+ 655.41232 242.4
[M+H-H2O]+ 599.44642 238.6
[M+HCOO]- 661.44736 241.2
[M+CH3COO]- 675.46301 266.2
[M+Na-2H]- 637.42383 236.0
[M]+ 616.44861 245.6
[M]- 616.44971 245.6
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.