PubChemLite - (9s,12s)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid (C19H26N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCCC(=O)N1)C(=O)O

InChI

InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1

InChIKey

RRAAROKJUVKWAF-RDJZCZTQSA-N

Compound name

(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-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]+	363.19145	203.5
[M+Na]+	385.17339	200.9
[M-H]-	361.17689	180.7
[M+NH4]+	380.21799	211.7
[M+K]+	401.14733	201.6
[M+H-H2O]+	345.18143	204.5
[M+HCOO]-	407.18237	194.4
[M+CH3COO]-	421.19802	202.1
[M+Na-2H]-	383.15884	207.9
[M]+	362.18362	200.8
[M]-	362.18472	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.19145

203.5

[M+Na]+

385.17339

200.9

[M-H]-

361.17689

180.7

[M+NH4]+

380.21799

211.7

[M+K]+

401.14733

201.6

[M+H-H2O]+

345.18143

204.5

[M+HCOO]-

407.18237

194.4

[M+CH3COO]-

421.19802

202.1

[M+Na-2H]-

383.15884

207.9

[M]+

362.18362

200.8

[M]-

362.18472

200.8

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

(9s,12s)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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