CID 13970951

Pholidotin

Structural Information

Molecular Formula
C40H58O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C
InChI
InChI=1S/C40H58O3/c1-26(2)27(3)9-10-28(4)31-19-21-38(8)33-17-16-32-36(5,6)34(43-35(42)18-13-29-11-14-30(41)15-12-29)20-22-39(32)25-40(33,39)24-23-37(31,38)7/h11-15,18,26,28,31-34,41H,3,9-10,16-17,19-25H2,1-2,4-8H3/b18-13-/t28-,31-,32+,33+,34+,37-,38+,39-,40+/m1/s1
InChIKey
NWCFXEYHLYCCTG-AUFFUNJQSA-N
Compound name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.4386 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.44588 239.2
[M+Na]+ 609.42782 240.6
[M-H]- 585.43132 244.3
[M+NH4]+ 604.47242 250.6
[M+K]+ 625.40176 236.6
[M+H-H2O]+ 569.43586 232.9
[M+HCOO]- 631.43680 236.6
[M+CH3COO]- 645.45245 260.5
[M+Na-2H]- 607.41327 231.2
[M]+ 586.43805 238.3
[M]- 586.43915 238.3
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.