PubChemLite - 53492-09-4 (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1N3C4=C2CCN5[C@H]4C6(CCO[C@H]6CC5)C[C@@]3(C(=O)OC)O

InChI

InChI=1S/C22H26N2O5/c1-27-15-5-3-4-13-14-6-9-23-10-7-16-21(8-11-29-16)12-22(26,20(25)28-2)24(17(13)15)18(14)19(21)23/h3-5,16,19,26H,6-12H2,1-2H3/t16-,19+,21?,22-/m0/s1

InChIKey

QDDMEOMLOUPIRE-QAWJAUKMSA-N

Compound name

methyl (3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate

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]+	399.19145	189.3
[M+Na]+	421.17339	195.9
[M-H]-	397.17689	192.5
[M+NH4]+	416.21799	207.6
[M+K]+	437.14733	192.3
[M+H-H2O]+	381.18143	180.4
[M+HCOO]-	443.18237	195.7
[M+CH3COO]-	457.19802	197.4
[M+Na-2H]-	419.15884	191.0
[M]+	398.18362	191.9
[M]-	398.18472	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.19145

189.3

[M+Na]+

421.17339

195.9

[M-H]-

397.17689

192.5

[M+NH4]+

416.21799

207.6

[M+K]+

437.14733

192.3

[M+H-H2O]+

381.18143

180.4

[M+HCOO]-

443.18237

195.7

[M+CH3COO]-

457.19802

197.4

[M+Na-2H]-

419.15884

191.0

[M]+

398.18362

191.9

[M]-

398.18472

191.9

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

53492-09-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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