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-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
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]+ 415.15468 194.8
[M+Na]+ 437.13662 201.9
[M-H]- 413.14012 199.1
[M+NH4]+ 432.18122 201.4
[M+K]+ 453.11056 195.0
[M+H-H2O]+ 397.14466 185.6
[M+HCOO]- 459.14560 204.9
[M+CH3COO]- 473.16125 202.1
[M+Na-2H]- 435.12207 196.9
[M]+ 414.14685 192.9
[M]- 414.14795 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.