CID 6334809

Nsc649802

Structural Information

Molecular Formula
C25H29N4O5
SMILES
CC1=C(C=C(C=C1)NC(=O)/C(=N/NC(=O)C[N+](C)(C)C)/CC2=CC(=O)OC3=C2C=CC(=C3)O)C
InChI
InChI=1S/C25H28N4O5/c1-15-6-7-18(10-16(15)2)26-25(33)21(27-28-23(31)14-29(3,4)5)11-17-12-24(32)34-22-13-19(30)8-9-20(17)22/h6-10,12-13H,11,14H2,1-5H3,(H2-,26,28,30,31,32,33)/p+1
InChIKey
YLRQMFVKQUJAQB-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(3,4-dimethylanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.2138 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22108 213.0
[M+Na]+ 488.20302 216.8
[M-H]- 464.20652 222.4
[M+NH4]+ 483.24762 220.0
[M+K]+ 504.17696 210.0
[M+H-H2O]+ 448.21106 205.5
[M+HCOO]- 510.21200 233.9
[M+CH3COO]- 524.22765 242.6
[M+Na-2H]- 486.18847 218.5
[M]+ 465.21325 215.8
[M]- 465.21435 215.8
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.