CID 76678118

Schembl19611503

Structural Information

Molecular Formula
C28H29N3O6
SMILES
CCN1C2=C(C=C(C=C2)C(=NOC(=O)C)C3=C(C=C(C=C3)OC(C)COC)C)C4=C1C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C28H29N3O6/c1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h7-15,18H,6,16H2,1-5H3
InChIKey
BXWJSZFPMIBKFS-UHFFFAOYSA-N
Compound name
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

503.20563 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21291 224.4
[M+Na]+ 526.19485 228.5
[M-H]- 502.19835 232.8
[M+NH4]+ 521.23945 232.2
[M+K]+ 542.16879 221.5
[M+H-H2O]+ 486.20289 218.1
[M+HCOO]- 548.20383 244.7
[M+CH3COO]- 562.21948 244.4
[M+Na-2H]- 524.18030 225.3
[M]+ 503.20508 231.6
[M]- 503.20618 231.6
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.