CID 3003511

Chembl278214

Structural Information

Molecular Formula
C32H25N3O5
SMILES
C1=CC=C(C=C1)C[C@@H](/C(=C(\C#N)/C2=CC=C(C=C2)[N+](=O)[O-])/O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C32H25N3O5/c33-19-28(22-14-16-23(17-15-22)35(38)39)31(36)30(18-21-8-2-1-3-9-21)34-32(37)40-20-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-17,29-30,36H,18,20H2,(H,34,37)/b31-28-/t30-/m0/s1
InChIKey
OOSWKOFCCZQJQW-PXFXIREESA-N
Compound name
9H-fluoren-9-ylmethyl N-[(E,2S)-4-cyano-3-hydroxy-4-(4-nitrophenyl)-1-phenylbut-3-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.17944 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.18672 243.3
[M+Na]+ 554.16866 245.9
[M-H]- 530.17216 248.3
[M+NH4]+ 549.21326 247.0
[M+K]+ 570.14260 232.2
[M+H-H2O]+ 514.17670 230.2
[M+HCOO]- 576.17764 255.3
[M+CH3COO]- 590.19329 246.6
[M+Na-2H]- 552.15411 240.9
[M]+ 531.17889 235.0
[M]- 531.17999 235.0
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.