PubChemLite - 10209-09-3 (C29H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1=O)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C29H28N2O6S/c1-29(2)25(28(34)37-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20)31-26(33)23(27(31)38(29)35)30-22(32)18-36-21-16-10-5-11-17-21/h3-17,23-25,27H,18H2,1-2H3,(H,30,32)/t23-,25+,27-,38?/m1/s1

InChIKey

LCRVLXSXMGVJHV-KWNWCNBBSA-N

Compound name

benzhydryl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-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]+	533.17408	226.0
[M+Na]+	555.15602	227.2
[M-H]-	531.15952	236.3
[M+NH4]+	550.20062	227.0
[M+K]+	571.12996	227.2
[M+H-H2O]+	515.16406	210.0
[M+HCOO]-	577.16500	236.5
[M+CH3COO]-	591.18065	247.6
[M+Na-2H]-	553.14147	221.7
[M]+	532.16625	238.7
[M]-	532.16735	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17408

226.0

[M+Na]+

555.15602

227.2

[M-H]-

531.15952

236.3

[M+NH4]+

550.20062

227.0

[M+K]+

571.12996

227.2

[M+H-H2O]+

515.16406

210.0

[M+HCOO]-

577.16500

236.5

[M+CH3COO]-

591.18065

247.6

[M+Na-2H]-

553.14147

221.7

[M]+

532.16625

238.7

[M]-

532.16735

238.7

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

10209-09-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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