PubChemLite - Nostocyclamide m (C20H22N6O4S3)

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)CCSC

InChI

InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)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+/m0/s1

InChIKey

DMFUPHMBLSJHNR-GXSJLCMTSA-N

Compound name

(4S,18R)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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]+	507.09374	202.3
[M+Na]+	529.07568	214.8
[M-H]-	505.07918	197.2
[M+NH4]+	524.12028	208.8
[M+K]+	545.04962	211.3
[M+H-H2O]+	489.08372	207.8
[M+HCOO]-	551.08466	197.3
[M+CH3COO]-	565.10031	208.0
[M+Na-2H]-	527.06113	199.0
[M]+	506.08591	207.7
[M]-	506.08701	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.09374

202.3

[M+Na]+

529.07568

214.8

[M-H]-

505.07918

197.2

[M+NH4]+

524.12028

208.8

[M+K]+

545.04962

211.3

[M+H-H2O]+

489.08372

207.8

[M+HCOO]-

551.08466

197.3

[M+CH3COO]-

565.10031

208.0

[M+Na-2H]-

527.06113

199.0

[M]+

506.08591

207.7

[M]-

506.08701

207.7

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

Nostocyclamide m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe