PubChemLite - Bdbm5006 (C28H36N2O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC(CCCC2=CC=CC=C2)CCCC3=CC=CC=C3)C(=O)O)N

InChI

InChI=1S/C28H36N2O4/c1-20(31)30-27-25(29)18-23(28(32)33)19-26(27)34-24(16-8-14-21-10-4-2-5-11-21)17-9-15-22-12-6-3-7-13-22/h2-7,10-13,19,24-27H,8-9,14-18,29H2,1H3,(H,30,31)(H,32,33)/t25-,26+,27+/m0/s1

InChIKey

TXVFAGMTJMJDMF-OYUWMTPXSA-N

Compound name

(3R,4R,5S)-4-acetamido-5-amino-3-(1,7-diphenylheptan-4-yloxy)cyclohexene-1-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]+	465.27480	216.5
[M+Na]+	487.25674	215.6
[M-H]-	463.26024	222.0
[M+NH4]+	482.30134	221.9
[M+K]+	503.23068	211.0
[M+H-H2O]+	447.26478	205.5
[M+HCOO]-	509.26572	232.3
[M+CH3COO]-	523.28137	240.0
[M+Na-2H]-	485.24219	211.8
[M]+	464.26697	214.0
[M]-	464.26807	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.27480

216.5

[M+Na]+

487.25674

215.6

[M-H]-

463.26024

222.0

[M+NH4]+

482.30134

221.9

[M+K]+

503.23068

211.0

[M+H-H2O]+

447.26478

205.5

[M+HCOO]-

509.26572

232.3

[M+CH3COO]-

523.28137

240.0

[M+Na-2H]-

485.24219

211.8

[M]+

464.26697

214.0

[M]-

464.26807

214.0

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

Bdbm5006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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