PubChemLite - 2-(hydroxy-tetramethyl-oxo-[?]yl)oxyacetic acid (C25H33NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CNC5=O)OCC(=O)O)C)CC[C@@H](C2(C)C)O

InChI

InChI=1S/C25H33NO6/c1-13-5-6-18-23(2,3)19(27)7-8-25(18)24(13,4)10-15-17(31-12-20(28)29)9-14-16(21(15)32-25)11-26-22(14)30/h9,13,18-19,27H,5-8,10-12H2,1-4H3,(H,26,30)(H,28,29)/t13-,18-,19-,24+,25-/m0/s1

InChIKey

MTRFTTUWWLMWHE-KLDBVQGWSA-N

Compound name

2-[[(1S,13R,14S,17S,19S)-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-10-yl]oxy]acetic 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]+	444.23805	205.7
[M+Na]+	466.21999	211.6
[M-H]-	442.22349	207.2
[M+NH4]+	461.26459	221.4
[M+K]+	482.19393	207.4
[M+H-H2O]+	426.22803	198.5
[M+HCOO]-	488.22897	207.3
[M+CH3COO]-	502.24462	211.8
[M+Na-2H]-	464.20544	205.2
[M]+	443.23022	203.3
[M]-	443.23132	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23805

205.7

[M+Na]+

466.21999

211.6

[M-H]-

442.22349

207.2

[M+NH4]+

461.26459

221.4

[M+K]+

482.19393

207.4

[M+H-H2O]+

426.22803

198.5

[M+HCOO]-

488.22897

207.3

[M+CH3COO]-

502.24462

211.8

[M+Na-2H]-

464.20544

205.2

[M]+

443.23022

203.3

[M]-

443.23132

203.3

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

2-(hydroxy-tetramethyl-oxo-[?]yl)oxyacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe