PubChemLite - 53003-62-6 (C28H39NO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)OC5=O)(CCCC4(C)C(=O)N6CCOCC6)C

InChI

InChI=1S/C28H39NO5/c1-16(2)18-15-28-9-6-19-26(3,20(28)14-17(18)21-22(28)24(31)34-23(21)30)7-5-8-27(19,4)25(32)29-10-12-33-13-11-29/h15-17,19-22H,5-14H2,1-4H3

InChIKey

NBCUKZCBIVMKEE-UHFFFAOYSA-N

Compound name

5,9-dimethyl-5-(morpholine-4-carbonyl)-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-14,16-dione

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]+	470.29012	203.7
[M+Na]+	492.27206	203.9
[M-H]-	468.27556	205.7
[M+NH4]+	487.31666	219.3
[M+K]+	508.24600	201.4
[M+H-H2O]+	452.28010	192.1
[M+HCOO]-	514.28104	197.4
[M+CH3COO]-	528.29669	207.5
[M+Na-2H]-	490.25751	201.9
[M]+	469.28229	199.6
[M]-	469.28339	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.29012

203.7

[M+Na]+

492.27206

203.9

[M-H]-

468.27556

205.7

[M+NH4]+

487.31666

219.3

[M+K]+

508.24600

201.4

[M+H-H2O]+

452.28010

192.1

[M+HCOO]-

514.28104

197.4

[M+CH3COO]-

528.29669

207.5

[M+Na-2H]-

490.25751

201.9

[M]+

469.28229

199.6

[M]-

469.28339

199.6

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

53003-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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