PubChemLite - Nostocyclamide (C20H22N6O4S2)

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)C(C)C

InChI

InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1

InChIKey

CRISVSOALHAQCE-LKFCYVNXSA-N

Compound name

(4S,18R)-4,7-dimethyl-18-propan-2-yl-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]+	475.12168	202.3
[M+Na]+	497.10362	213.9
[M-H]-	473.10712	197.9
[M+NH4]+	492.14822	209.2
[M+K]+	513.07756	211.3
[M+H-H2O]+	457.11166	205.8
[M+HCOO]-	519.11260	200.0
[M+CH3COO]-	533.12825	208.4
[M+Na-2H]-	495.08907	196.9
[M]+	474.11385	206.9
[M]-	474.11495	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12168

202.3

[M+Na]+

497.10362

213.9

[M-H]-

473.10712

197.9

[M+NH4]+

492.14822

209.2

[M+K]+

513.07756

211.3

[M+H-H2O]+

457.11166

205.8

[M+HCOO]-

519.11260

200.0

[M+CH3COO]-

533.12825

208.4

[M+Na-2H]-

495.08907

196.9

[M]+

474.11385

206.9

[M]-

474.11495

206.9

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

Nostocyclamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe