PubChemLite - Cilligen (C22H30N4O5S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)O)C

InChI

InChI=1S/C22H30N4O5S/c1-22(2)17(18(28)24-14(21(30)31)10-6-7-11-23)26-19(29)16(20(26)32-22)25-15(27)12-13-8-4-3-5-9-13/h3-5,8-9,14,16-17,20H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t14-,16+,17?,20+/m0/s1

InChIKey

INLLJVOEAABJFM-OSNVTACLSA-N

Compound name

(2S)-6-amino-2-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexanoic 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]+	463.20098	215.8
[M+Na]+	485.18292	213.4
[M-H]-	461.18642	217.4
[M+NH4]+	480.22752	218.3
[M+K]+	501.15686	214.1
[M+H-H2O]+	445.19096	201.5
[M+HCOO]-	507.19190	223.9
[M+CH3COO]-	521.20755	240.8
[M+Na-2H]-	483.16837	209.3
[M]+	462.19315	224.6
[M]-	462.19425	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20098

215.8

[M+Na]+

485.18292

213.4

[M-H]-

461.18642

217.4

[M+NH4]+

480.22752

218.3

[M+K]+

501.15686

214.1

[M+H-H2O]+

445.19096

201.5

[M+HCOO]-

507.19190

223.9

[M+CH3COO]-

521.20755

240.8

[M+Na-2H]-

483.16837

209.3

[M]+

462.19315

224.6

[M]-

462.19425

224.6

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

Cilligen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe