CID 145999605

[dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] (e)-hexadec-9-enoate

Structural Information

Molecular Formula
C36H56O6
SMILES
CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=CC(C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
InChI
InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11+/t25-,27?,28-,30+,31-,33+,35+,36+/m1/s1
InChIKey
YLHSPTFKUVDKNH-RWLMZEILSA-N
Compound name
[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.4077 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 227.5
[M+Na]+ 607.39692 232.2
[M-H]- 583.40042 230.7
[M+NH4]+ 602.44152 234.9
[M+K]+ 623.37086 227.4
[M+H-H2O]+ 567.40496 226.3
[M+HCOO]- 629.40590 231.5
[M+CH3COO]- 643.42155 254.1
[M+Na-2H]- 605.38237 222.9
[M]+ 584.40715 232.3
[M]- 584.40825 232.3
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.