PubChemLite - 4-{4-[2-(1a,7a-dimethyl-4-oxy-octahydro-1-oxa-4-aza-cyclopropa[a]naphthalen-4-yl) -acetylamino]-phenylcarbamoyl}-butyric acid (C24H33N3O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[N@@+]([C@@H]1CC[C@@]3([C@H]2O3)C)(CC(=O)NC4=CC=C(C=C4)NC(=O)CCCC(=O)O)[O-]

InChI

InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1

InChIKey

VFIZFTGABDUGCF-UPVHCHBVSA-N

Compound name

5-[4-[[2-[(1aR,3aR,4S,7aS,7bS)-1a,7a-dimethyl-4-oxido-3,3a,5,6,7,7b-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-yl]acetyl]amino]anilino]-5-oxopentanoic 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]+	460.24422	199.3
[M+Na]+	482.22616	202.1
[M-H]-	458.22966	202.4
[M+NH4]+	477.27076	205.5
[M+K]+	498.20010	196.0
[M+H-H2O]+	442.23420	197.8
[M+HCOO]-	504.23514	207.3
[M+CH3COO]-	518.25079	226.4
[M+Na-2H]-	480.21161	205.3
[M]+	459.23639	198.6
[M]-	459.23749	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.24422

199.3

[M+Na]+

482.22616

202.1

[M-H]-

458.22966

202.4

[M+NH4]+

477.27076

205.5

[M+K]+

498.20010

196.0

[M+H-H2O]+

442.23420

197.8

[M+HCOO]-

504.23514

207.3

[M+CH3COO]-

518.25079

226.4

[M+Na-2H]-

480.21161

205.3

[M]+

459.23639

198.6

[M]-

459.23749

198.6

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

4-{4-[2-(1a,7a-dimethyl-4-oxy-octahydro-1-oxa-4-aza-cyclopropa[a]naphthalen-4-yl) -acetylamino]-phenylcarbamoyl}-butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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