PubChemLite - Preulicyclamide (C33H41N7O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N1)C(C)O)CC5=CC=CC=C5)C

InChI

InChI=1S/C33H41N7O6S2/c1-5-17(2)25-32-37-22(16-48-32)27(42)34-18(3)31-36-23(15-47-31)28(43)35-21(14-20-10-7-6-8-11-20)33(46)40-13-9-12-24(40)29(44)39-26(19(4)41)30(45)38-25/h6-8,10-11,15-19,21,24-26,41H,5,9,12-14H2,1-4H3,(H,34,42)(H,35,43)(H,38,45)(H,39,44)

InChIKey

SPMIHOQDFUDWEE-UHFFFAOYSA-N

Compound name

11-benzyl-23-butan-2-yl-20-(1-hydroxyethyl)-4-methyl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone

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]+	696.26328	243.1
[M+Na]+	718.24522	246.7
[M-H]-	694.24872	238.7
[M+NH4]+	713.28982	238.5
[M+K]+	734.21916	242.7
[M+H-H2O]+	678.25326	246.8
[M+HCOO]-	740.25420	231.3
[M+CH3COO]-	754.26985	242.4
[M+Na-2H]-	716.23067	233.0
[M]+	695.25545	241.0
[M]-	695.25655	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.26328

243.1

[M+Na]+

718.24522

246.7

[M-H]-

694.24872

238.7

[M+NH4]+

713.28982

238.5

[M+K]+

734.21916

242.7

[M+H-H2O]+

678.25326

246.8

[M+HCOO]-

740.25420

231.3

[M+CH3COO]-

754.26985

242.4

[M+Na-2H]-

716.23067

233.0

[M]+

695.25545

241.0

[M]-

695.25655

241.0

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

Preulicyclamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe