PubChemLite - 212481-66-8 (C30H48N2O6)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3

InChI

InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1

InChIKey

OAEWNSKRLBVVBV-QSEAXJEQSA-N

Compound name

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-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]+	533.35854	239.1
[M+Na]+	555.34048	239.4
[M-H]-	531.34398	244.9
[M+NH4]+	550.38508	244.9
[M+K]+	571.31442	239.1
[M+H-H2O]+	515.34852	232.3
[M+HCOO]-	577.34946	249.5
[M+CH3COO]-	591.36511	255.2
[M+Na-2H]-	553.32593	231.4
[M]+	532.35071	247.4
[M]-	532.35181	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.35854

239.1

[M+Na]+

555.34048

239.4

[M-H]-

531.34398

244.9

[M+NH4]+

550.38508

244.9

[M+K]+

571.31442

239.1

[M+H-H2O]+

515.34852

232.3

[M+HCOO]-

577.34946

249.5

[M+CH3COO]-

591.36511

255.2

[M+Na-2H]-

553.32593

231.4

[M]+

532.35071

247.4

[M]-

532.35181

247.4

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

212481-66-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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