CID 468304

N-desisopropyl delavirdine

Structural Information

Molecular Formula
C19H22N6O3S
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)N
InChI
InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3
InChIKey
MTEFFPTUUPAKOV-UHFFFAOYSA-N
Compound name
N-[2-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

414.1474 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.154676 194.8
[M+Na]+ 437.136618 201.9
[M-H]- 413.140124 199.1
[M+NH4]+ 432.181223 201.4
[M+K]+ 453.110558 195.0
[M+H-H2O]+ 397.144660 185.6
[M+HCOO]- 459.145601 204.9
[M+CH3COO]- 473.161251 202.1
[M+Na-2H]- 435.122066 196.9
[M]+ 414.14685142 192.9
[M]- 414.14794858 192.9
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

No patent data available for this compound.