CID 485176

Hydroxy-hexamethyl-(2-methylbutoxy)[?]carboxylic acid

Structural Information

Molecular Formula
C35H56O5
SMILES
CCC(C)CO[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CCC(C5(C)C)(OC6)O)C)C)C(=O)O)(C)C
InChI
InChI=1S/C35H56O5/c1-9-22(2)20-39-27-19-29(3,4)18-24-23-10-11-26-32(8,31(23,7)14-16-34(24,27)28(36)37)13-12-25-30(5,6)35(38)17-15-33(25,26)21-40-35/h10,22,24-27,38H,9,11-21H2,1-8H3,(H,36,37)/t22?,24-,25-,26-,27+,31+,32+,33+,34-,35?/m0/s1
InChIKey
VUROZPKCGRKPDQ-MDFKCRDMSA-N
Compound name
(1S,2S,6S,10R,11S,14S,15R,18R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-(2-methylbutoxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.4128 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.42008 228.0
[M+Na]+ 579.40202 229.3
[M-H]- 555.40552 222.9
[M+NH4]+ 574.44662 247.9
[M+K]+ 595.37596 224.8
[M+H-H2O]+ 539.41006 212.0
[M+HCOO]- 601.41100 214.0
[M+CH3COO]- 615.42665 228.3
[M+Na-2H]- 577.38747 229.8
[M]+ 556.41225 226.1
[M]- 556.41335 226.1
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.