CID 492487

Formyl-isopropyl-methyl-[(e)-3-methylbut-2-enoxyiminomethyl][?]carboxylic acid

Structural Information

Molecular Formula
C25H35NO4
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=NOCC=C(C)C
InChI
InChI=1S/C25H35NO4/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/h8,10,13-14,16-20H,6-7,9,11-12H2,1-5H3,(H,28,29)/t17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKey
UXSUTCIWJSAZBA-JRTJEVDDSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(3-methylbut-2-enoxyiminomethyl)-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

413.25662 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 203.0
[M+Na]+ 436.24584 207.8
[M-H]- 412.24934 206.6
[M+NH4]+ 431.29044 227.3
[M+K]+ 452.21978 202.5
[M+H-H2O]+ 396.25388 200.4
[M+HCOO]- 458.25482 215.8
[M+CH3COO]- 472.27047 230.7
[M+Na-2H]- 434.23129 199.3
[M]+ 413.25607 205.6
[M]- 413.25717 205.6
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.