PubChemLite - Antibiotic rit-d 2214 (C13H19N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC[C@H](C(=O)O)N)C(=O)O)C

InChI

InChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)/t5-,7-,8+,10-/m1/s1

InChIKey

QDOGMOKSFVXEIZ-PJGXCUNHSA-N

Compound name

(2S,5R,6R)-6-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-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]+	378.07881	183.7
[M+Na]+	400.06075	182.2
[M-H]-	376.06425	180.5
[M+NH4]+	395.10535	189.0
[M+K]+	416.03469	183.0
[M+H-H2O]+	360.06879	172.1
[M+HCOO]-	422.06973	184.8
[M+CH3COO]-	436.08538	218.6
[M+Na-2H]-	398.04620	178.2
[M]+	377.07098	192.7
[M]-	377.07208	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.07881

183.7

[M+Na]+

400.06075

182.2

[M-H]-

376.06425

180.5

[M+NH4]+

395.10535

189.0

[M+K]+

416.03469

183.0

[M+H-H2O]+

360.06879

172.1

[M+HCOO]-

422.06973

184.8

[M+CH3COO]-

436.08538

218.6

[M+Na-2H]-

398.04620

178.2

[M]+

377.07098

192.7

[M]-

377.07208

192.7

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

Antibiotic rit-d 2214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe