CID 485177

Hydroxy-hexamethyl-(3-methylbut-2-enoxy)[?]carboxylic acid

Structural Information

Molecular Formula
C35H54O5
SMILES
CC(=CCO[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)C
InChI
InChI=1S/C35H54O5/c1-22(2)12-18-39-27-20-29(3,4)19-24-23-9-10-26-32(8,31(23,7)14-16-34(24,27)28(36)37)13-11-25-30(5,6)35(38)17-15-33(25,26)21-40-35/h9,12,24-27,38H,10-11,13-21H2,1-8H3,(H,36,37)/t24-,25-,26-,27+,31+,32+,33+,34-,35?/m0/s1
InChIKey
UXKJYCUHWITSOC-HTQPQUJZSA-N
Compound name
(1S,2S,6S,10R,11S,14S,15R,18R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoxy)-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

554.3971 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.40438 226.7
[M+Na]+ 577.38632 228.3
[M-H]- 553.38982 221.7
[M+NH4]+ 572.43092 246.7
[M+K]+ 593.36026 223.3
[M+H-H2O]+ 537.39436 210.8
[M+HCOO]- 599.39530 212.9
[M+CH3COO]- 613.41095 227.1
[M+Na-2H]- 575.37177 228.6
[M]+ 554.39655 224.1
[M]- 554.39765 224.1
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.