CID 54692437

Nsc647265

Structural Information

Molecular Formula
C26H31N5O3
SMILES
C/C(=N\N=C(N)N)/C(CN1CCCCC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C26H31N5O3/c1-17(29-30-26(27)28)20(16-31-14-8-3-9-15-31)22(18-10-4-2-5-11-18)23-24(32)19-12-6-7-13-21(19)34-25(23)33/h2,4-7,10-13,20,22,32H,3,8-9,14-16H2,1H3,(H4,27,28,30)/b29-17+
InChIKey
AQPJMCDVXOBJBK-STBIYBPSSA-N
Compound name
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.24268 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.24996 211.8
[M+Na]+ 484.23190 211.7
[M-H]- 460.23540 220.0
[M+NH4]+ 479.27650 215.8
[M+K]+ 500.20584 208.8
[M+H-H2O]+ 444.23994 199.7
[M+HCOO]- 506.24088 227.7
[M+CH3COO]- 520.25653 247.7
[M+Na-2H]- 482.21735 211.3
[M]+ 461.24213 206.0
[M]- 461.24323 206.0
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.