Fibracillin (C26H28ClN3O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C(C)(C)OC4=CC=C(C=C4)Cl)C(=O)O)C

InChI

InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1

InChIKey

BSIJLJGDLNRGBY-NXWNEQKCSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]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]+	546.146006	226.2
[M+Na]+	568.127948	226.2
[M-H]-	544.131454	232.2
[M+NH4]+	563.172553	227.0
[M+K]+	584.101888	226.6
[M+H-H2O]+	528.135990	213.6
[M+HCOO]-	590.136931	229.1
[M+CH3COO]-	604.152581	250.5
[M+Na-2H]-	566.113396	222.4
[M]+	545.13818142	239.6
[M]-	545.13927858	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.146006

226.2

[M+Na]+

568.127948

226.2

[M-H]-

544.131454

232.2

[M+NH4]+

563.172553

227.0

[M+K]+

584.101888

226.6

[M+H-H2O]+

528.135990

213.6

[M+HCOO]-

590.136931

229.1

[M+CH3COO]-

604.152581

250.5

[M+Na-2H]-

566.113396

222.4

[M]+

545.13818142

239.6

[M]-

545.13927858

239.6

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

Fibracillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe