PubChemLite - 1-[4-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxo-pentyl]-3-(1,1,3,3,4,4,5,7,8-nonamethylisochroman-6-yl)sulfonyl-guanidine (C29H46N6O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1C(OC(C2(C)C)(C)C)(C)C)C)S(=O)(=O)NC(=NCCCC(C(=O)N3CCCC3C#N)N)N)C

InChI

InChI=1S/C29H46N6O4S/c1-17-18(2)24(19(3)22-23(17)28(6,7)39-29(8,9)27(22,4)5)40(37,38)34-26(32)33-14-10-13-21(31)25(36)35-15-11-12-20(35)16-30/h20-21H,10-15,31H2,1-9H3,(H3,32,33,34)

InChIKey

IYXKUYDDNIPQKF-UHFFFAOYSA-N

Compound name

2-[4-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentyl]-1-(1,1,3,3,4,4,5,7,8-nonamethylisochromen-6-yl)sulfonylguanidine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	575.33742	237.8
[M+Na]+	597.31936	244.0
[M-H]-	573.32286	242.0
[M+NH4]+	592.36396	246.5
[M+K]+	613.29330	240.3
[M+H-H2O]+	557.32740	227.2
[M+HCOO]-	619.32834	242.6
[M+CH3COO]-	633.34399	272.9
[M+Na-2H]-	595.30481	235.2
[M]+	574.32959	235.9
[M]-	574.33069	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.33742

237.8

[M+Na]+

597.31936

244.0

[M-H]-

573.32286

242.0

[M+NH4]+

592.36396

246.5

[M+K]+

613.29330

240.3

[M+H-H2O]+

557.32740

227.2

[M+HCOO]-

619.32834

242.6

[M+CH3COO]-

633.34399

272.9

[M+Na-2H]-

595.30481

235.2

[M]+

574.32959

235.9

[M]-

574.33069

235.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[4-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxo-pentyl]-3-(1,1,3,3,4,4,5,7,8-nonamethylisochroman-6-yl)sulfonyl-guanidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe