Libecillide [inn] (C23H32N4O7S)

Structural Information

Molecular Formula

SMILES

CC1(C(NC(S1)C(C(=O)NCCCC[C@@H](C(=O)O)NC=O)NC(=O)CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C23H32N4O7S/c1-23(2)18(22(33)34)27-20(35-23)17(26-16(29)12-14-8-4-3-5-9-14)19(30)24-11-7-6-10-15(21(31)32)25-13-28/h3-5,8-9,13,15,17-18,20,27H,6-7,10-12H2,1-2H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t15-,17?,18?,20?/m0/s1

InChIKey

TXKNSNYUJUCKMI-YUCHZMFVSA-N

Compound name

2-[2-[[(5S)-5-carboxy-5-formamidopentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-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]+	509.206436	215.6
[M+Na]+	531.188378	212.6
[M-H]-	507.191884	214.6
[M+NH4]+	526.232983	220.4
[M+K]+	547.162318	210.5
[M+H-H2O]+	491.196420	208.4
[M+HCOO]-	553.197361	223.0
[M+CH3COO]-	567.213011	241.9
[M+Na-2H]-	529.173826	210.0
[M]+	508.19861142	214.8
[M]-	508.19970858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.206436

215.6

[M+Na]+

531.188378

212.6

[M-H]-

507.191884

214.6

[M+NH4]+

526.232983

220.4

[M+K]+

547.162318

210.5

[M+H-H2O]+

491.196420

208.4

[M+HCOO]-

553.197361

223.0

[M+CH3COO]-

567.213011

241.9

[M+Na-2H]-

529.173826

210.0

[M]+

508.19861142

214.8

[M]-

508.19970858

214.8

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

Libecillide [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe