PubChemLite - Nci60_004886 (C22H31NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C

InChI

InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/t15-,17-,18-,19+,22-/m1/s1

InChIKey

DDVBPZROPPMBLW-SDLUEBNPSA-N

Compound name

(4R)-4-[(1R,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

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]+	422.19958	196.6
[M+Na]+	444.18152	200.5
[M-H]-	420.18502	198.2
[M+NH4]+	439.22612	204.3
[M+K]+	460.15546	199.1
[M+H-H2O]+	404.18956	195.3
[M+HCOO]-	466.19050	199.2
[M+CH3COO]-	480.20615	202.5
[M+Na-2H]-	442.16697	193.2
[M]+	421.19175	190.3
[M]-	421.19285	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.19958

196.6

[M+Na]+

444.18152

200.5

[M-H]-

420.18502

198.2

[M+NH4]+

439.22612

204.3

[M+K]+

460.15546

199.1

[M+H-H2O]+

404.18956

195.3

[M+HCOO]-

466.19050

199.2

[M+CH3COO]-

480.20615

202.5

[M+Na-2H]-

442.16697

193.2

[M]+

421.19175

190.3

[M]-

421.19285

190.3

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

Nci60_004886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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