Bistratamide f (C25H36N6O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1

InChIKey

PVKWKGXPRJQDIZ-XZHCTYTHSA-N

Compound name

(4S,7R,8S,11S,15S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione

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]+	533.254046	226.1
[M+Na]+	555.235988	231.6
[M-H]-	531.239494	220.6
[M+NH4]+	550.280593	228.0
[M+K]+	571.209928	230.9
[M+H-H2O]+	515.244030	228.1
[M+HCOO]-	577.244971	218.9
[M+CH3COO]-	591.260621	228.5
[M+Na-2H]-	553.221436	213.8
[M]+	532.24622142	227.1
[M]-	532.24731858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.254046

226.1

[M+Na]+

555.235988

231.6

[M-H]-

531.239494

220.6

[M+NH4]+

550.280593

228.0

[M+K]+

571.209928

230.9

[M+H-H2O]+

515.244030

228.1

[M+HCOO]-

577.244971

218.9

[M+CH3COO]-

591.260621

228.5

[M+Na-2H]-

553.221436

213.8

[M]+

532.24622142

227.1

[M]-

532.24731858

227.1

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

Bistratamide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe