PubChemLite - Tenuecyclamide a (C19H20N6O4S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NC(=C(O2)C)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C)C

InChI

InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/t7-,8+,9-/m0/s1

InChIKey

VSHFFGIAFGCZHA-YIZRAAEISA-N

Compound name

(4S,11S,18R)-4,7,11,18-tetramethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-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]+	461.10603	200.5
[M+Na]+	483.08797	213.6
[M-H]-	459.09147	196.4
[M+NH4]+	478.13257	208.2
[M+K]+	499.06191	210.5
[M+H-H2O]+	443.09601	204.0
[M+HCOO]-	505.09695	199.4
[M+CH3COO]-	519.11260	207.2
[M+Na-2H]-	481.07342	195.3
[M]+	460.09820	205.5
[M]-	460.09930	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.10603

200.5

[M+Na]+

483.08797

213.6

[M-H]-

459.09147

196.4

[M+NH4]+

478.13257

208.2

[M+K]+

499.06191

210.5

[M+H-H2O]+

443.09601

204.0

[M+HCOO]-

505.09695

199.4

[M+CH3COO]-

519.11260

207.2

[M+Na-2H]-

481.07342

195.3

[M]+

460.09820

205.5

[M]-

460.09930

205.5

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

Tenuecyclamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe