CID 462975

Bdbm1968

Structural Information

Molecular Formula
C28H40N8O3S
SMILES
CCNC1=C(N=CC=C1)N(CC)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)N5CCN(CC5)C
InChI
InChI=1S/C28H40N8O3S/c1-4-29-25-7-6-12-30-27(25)36(5-2)23-10-13-34(14-11-23)28(37)26-20-21-19-22(8-9-24(21)31-26)32-40(38,39)35-17-15-33(3)16-18-35/h6-9,12,19-20,23,29,31-32H,4-5,10-11,13-18H2,1-3H3
InChIKey
ORMVNOAVWATWEE-UHFFFAOYSA-N
Compound name
N-[2-[4-[ethyl-[3-(ethylamino)pyridin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methylpiperazine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.29443 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.30171 228.5
[M+Na]+ 591.28365 229.4
[M-H]- 567.28715 234.2
[M+NH4]+ 586.32825 227.1
[M+K]+ 607.25759 223.0
[M+H-H2O]+ 551.29169 216.7
[M+HCOO]- 613.29263 233.4
[M+CH3COO]- 627.30828 231.1
[M+Na-2H]- 589.26910 228.2
[M]+ 568.29388 225.2
[M]- 568.29498 225.2
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.