CID 56970298

Yw3-56

Structural Information

Molecular Formula
C27H32ClN5O2
SMILES
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)/t24-/m0/s1
InChIKey
LJJCYRVBDASIDX-DEOSSOPVSA-N
Compound name
N-[(2S)-5-[(1-amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

6
Patents

493.22446 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23174 222.7
[M+Na]+ 516.21368 231.0
[M+NH4]+ 511.25828 227.8
[M+K]+ 532.18762 223.6
[M-H]- 492.21718 228.7
[M+Na-2H]- 514.19913 228.0
[M]+ 493.22391 225.4
[M]- 493.22501 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe