PubChemLite - Altemicidin (C13H20N4O7S)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H]2[C@@H](C[C@@H]([C@]2(C(=O)O)NC(=O)CS(=O)(=O)N)O)C(=C1)C(=O)N

InChI

InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6-,8+,9-,13+/m0/s1

InChIKey

VZRFZUPFQKSXPV-VPFIQFBESA-N

Compound name

(4aR,6S,7R,7aS)-4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid

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]+	377.11254	176.8
[M+Na]+	399.09448	180.4
[M-H]-	375.09798	175.3
[M+NH4]+	394.13908	189.1
[M+K]+	415.06842	178.9
[M+H-H2O]+	359.10252	172.7
[M+HCOO]-	421.10346	185.6
[M+CH3COO]-	435.11911	217.6
[M+Na-2H]-	397.07993	177.0
[M]+	376.10471	174.7
[M]-	376.10581	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.11254

176.8

[M+Na]+

399.09448

180.4

[M-H]-

375.09798

175.3

[M+NH4]+

394.13908

189.1

[M+K]+

415.06842

178.9

[M+H-H2O]+

359.10252

172.7

[M+HCOO]-

421.10346

185.6

[M+CH3COO]-

435.11911

217.6

[M+Na-2H]-

397.07993

177.0

[M]+

376.10471

174.7

[M]-

376.10581

174.7

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

Altemicidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe