Brn 5394588 (C21H26N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CC2CCC(O2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O

InChI

InChI=1S/C21H26N2O5S/c1-11-4-6-12(7-5-11)10-13-8-9-14(28-13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h4-7,13-16,19H,8-10H2,1-3H3,(H,22,24)(H,26,27)

InChIKey

KZWVVJFBNUXDPR-UHFFFAOYSA-N

Compound name

3,3-dimethyl-6-[[5-[(4-methylphenyl)methyl]oxolane-2-carbonyl]amino]-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]+	419.163526	195.6
[M+Na]+	441.145468	198.0
[M-H]-	417.148974	203.4
[M+NH4]+	436.190073	202.4
[M+K]+	457.119408	199.0
[M+H-H2O]+	401.153510	185.2
[M+HCOO]-	463.154451	204.2
[M+CH3COO]-	477.170101	227.3
[M+Na-2H]-	439.130916	189.4
[M]+	418.15570142	206.3
[M]-	418.15679858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.163526

195.6

[M+Na]+

441.145468

198.0

[M-H]-

417.148974

203.4

[M+NH4]+

436.190073

202.4

[M+K]+

457.119408

199.0

[M+H-H2O]+

401.153510

185.2

[M+HCOO]-

463.154451

204.2

[M+CH3COO]-

477.170101

227.3

[M+Na-2H]-

439.130916

189.4

[M]+

418.15570142

206.3

[M]-

418.15679858

206.3

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

Brn 5394588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe