CID 9575814

Formyl-isopropyl-methyl-[(e)-tetrahydropyran-2-yloxyiminomethyl][?]carboxylic acid

Structural Information

Molecular Formula
C25H35NO5
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)/C=N/OC5CCCCO5
InChI
InChI=1S/C25H35NO5/c1-15(2)20-10-17-11-24(14-27)19-8-7-16(3)18(19)12-23(17,25(20,24)22(28)29)13-26-31-21-6-4-5-9-30-21/h10,13-19,21H,4-9,11-12H2,1-3H3,(H,28,29)/b26-13+/t16-,17+,18-,19-,21?,23+,24+,25-/m1/s1
InChIKey
HUWZSADBZHWVIU-UJIMZOEPSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-oxan-2-yloxyiminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.25153 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.25881 202.1
[M+Na]+ 452.24075 205.3
[M-H]- 428.24425 208.7
[M+NH4]+ 447.28535 223.8
[M+K]+ 468.21469 201.7
[M+H-H2O]+ 412.24879 198.2
[M+HCOO]- 474.24973 212.0
[M+CH3COO]- 488.26538 231.0
[M+Na-2H]- 450.22620 199.0
[M]+ 429.25098 201.5
[M]- 429.25208 201.5
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.