CID 9610496

4-bromo-2-(2-((dodecanoylamino)acetyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C31H42BrN3O5
SMILES
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)OCCC
InChI
InChI=1S/C31H42BrN3O5/c1-3-5-6-7-8-9-10-11-12-13-29(36)33-23-30(37)35-34-22-25-21-26(32)16-19-28(25)40-31(38)24-14-17-27(18-15-24)39-20-4-2/h14-19,21-22H,3-13,20,23H2,1-2H3,(H,33,36)(H,35,37)/b34-22+
InChIKey
LWZHQGGCLAISJV-PPOKSSTKSA-N
Compound name
[4-bromo-2-[(E)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2308 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.23808 243.9
[M+Na]+ 638.22002 245.2
[M-H]- 614.22352 250.8
[M+NH4]+ 633.26462 249.0
[M+K]+ 654.19396 232.6
[M+H-H2O]+ 598.22806 236.5
[M+HCOO]- 660.22900 262.3
[M+CH3COO]- 674.24465 264.8
[M+Na-2H]- 636.20547 240.3
[M]+ 615.23025 268.7
[M]- 615.23135 268.7
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.