PubChemLite - Tenuecyclamide d (C20H22N6O5S3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)CCS(=O)C

InChI

InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-,34?/m0/s1

InChIKey

ILKYNUWKOMIMLZ-KMLOPCPQSA-N

Compound name

(4S,18S)-4,7-dimethyl-18-(2-methylsulfinylethyl)-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]+	523.08864	205.7
[M+Na]+	545.07058	217.1
[M-H]-	521.07408	200.6
[M+NH4]+	540.11518	211.1
[M+K]+	561.04452	214.4
[M+H-H2O]+	505.07862	211.6
[M+HCOO]-	567.07956	199.8
[M+CH3COO]-	581.09521	210.9
[M+Na-2H]-	543.05603	202.5
[M]+	522.08081	211.2
[M]-	522.08191	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.08864

205.7

[M+Na]+

545.07058

217.1

[M-H]-

521.07408

200.6

[M+NH4]+

540.11518

211.1

[M+K]+

561.04452

214.4

[M+H-H2O]+

505.07862

211.6

[M+HCOO]-

567.07956

199.8

[M+CH3COO]-

581.09521

210.9

[M+Na-2H]-

543.05603

202.5

[M]+

522.08081

211.2

[M]-

522.08191

211.2

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

Tenuecyclamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe