CID 500879

Uk-370,753

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CN(C)C(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)[C@@H]3CCC[C@@H](C3)NCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C28H30N4O2S/c1-32(2)27(34)22-12-13-24-25(16-22)35-28(30-24)31-26(33)21-8-5-9-23(15-21)29-17-18-10-11-19-6-3-4-7-20(19)14-18/h3-4,6-7,10-14,16,21,23,29H,5,8-9,15,17H2,1-2H3,(H,30,31,33)/t21-,23+/m1/s1
InChIKey
QMBAYYSGJDCANU-GGAORHGYSA-N
Compound name
N,N-dimethyl-2-[[(1R,3S)-3-(naphthalen-2-ylmethylamino)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.20895 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 212.8
[M+Na]+ 509.19817 215.8
[M-H]- 485.20167 222.7
[M+NH4]+ 504.24277 222.0
[M+K]+ 525.17211 210.2
[M+H-H2O]+ 469.20621 202.7
[M+HCOO]- 531.20715 226.9
[M+CH3COO]- 545.22280 219.6
[M+Na-2H]- 507.18362 213.1
[M]+ 486.20840 213.5
[M]- 486.20950 213.5
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.