Schembl11187628 (C29H26N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@H]([C@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H26N2O4S/c1-19-18-36-28-24(30-23(32)17-20-11-5-2-6-12-20)27(33)31(28)25(19)29(34)35-26(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m0/s1

InChIKey

KRSQRWDTNJRUNK-CUBQBAPOSA-N

Compound name

benzhydryl (6S,7S)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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]+	499.168596	216.9
[M+Na]+	521.150538	217.4
[M-H]-	497.154044	225.9
[M+NH4]+	516.195143	215.3
[M+K]+	537.124478	215.8
[M+H-H2O]+	481.158580	198.4
[M+HCOO]-	543.159521	226.2
[M+CH3COO]-	557.175171	243.5
[M+Na-2H]-	519.135986	214.2
[M]+	498.16077142	225.5
[M]-	498.16186858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.168596

216.9

[M+Na]+

521.150538

217.4

[M-H]-

497.154044

225.9

[M+NH4]+

516.195143

215.3

[M+K]+

537.124478

215.8

[M+H-H2O]+

481.158580

198.4

[M+HCOO]-

543.159521

226.2

[M+CH3COO]-

557.175171

243.5

[M+Na-2H]-

519.135986

214.2

[M]+

498.16077142

225.5

[M]-

498.16186858

225.5

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

Schembl11187628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe