CID 492485

Formyl-[(e)-isopentyloxyiminomethyl]-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C25H37NO4
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=NOCCC(C)C
InChI
InChI=1S/C25H37NO4/c1-15(2)8-9-30-26-13-23-12-19-17(5)6-7-20(19)24(14-27)11-18(23)10-21(16(3)4)25(23,24)22(28)29/h10,13-20H,6-9,11-12H2,1-5H3,(H,28,29)/t17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKey
BMRMEDQFOWASGA-JRTJEVDDSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(3-methylbutoxyiminomethyl)-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

415.27225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.27953 203.9
[M+Na]+ 438.26147 208.3
[M-H]- 414.26497 207.5
[M+NH4]+ 433.30607 228.1
[M+K]+ 454.23541 203.7
[M+H-H2O]+ 398.26951 201.2
[M+HCOO]- 460.27045 216.5
[M+CH3COO]- 474.28610 232.0
[M+Na-2H]- 436.24692 200.1
[M]+ 415.27170 207.2
[M]- 415.27280 207.2
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.