PubChemLite - Bistratamide j (C25H36N6O5S2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O

InChI

InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1

InChIKey

QYWGBWCDPYJCGC-RUZYHRDJSA-N

Compound name

(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

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]+	565.22618	225.4
[M+Na]+	587.20812	230.3
[M-H]-	563.21162	216.1
[M+NH4]+	582.25272	224.6
[M+K]+	603.18206	225.6
[M+H-H2O]+	547.21616	228.0
[M+HCOO]-	609.21710	214.2
[M+CH3COO]-	623.23275	238.1
[M+Na-2H]-	585.19357	215.1
[M]+	564.21835	223.9
[M]-	564.21945	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.22618

225.4

[M+Na]+

587.20812

230.3

[M-H]-

563.21162

216.1

[M+NH4]+

582.25272

224.6

[M+K]+

603.18206

225.6

[M+H-H2O]+

547.21616

228.0

[M+HCOO]-

609.21710

214.2

[M+CH3COO]-

623.23275

238.1

[M+Na-2H]-

585.19357

215.1

[M]+

564.21835

223.9

[M]-

564.21945

223.9

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

Bistratamide j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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