PubChemLite - Mk-287 (C25H34O9S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1S(=O)(=O)CCO)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC

InChI

InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1

InChIKey

WXIDMVGKJBAEFP-OALUTQOASA-N

Compound name

2-[3-methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol

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]+	511.19963	218.9
[M+Na]+	533.18157	224.2
[M-H]-	509.18507	228.1
[M+NH4]+	528.22617	225.8
[M+K]+	549.15551	223.5
[M+H-H2O]+	493.18961	211.0
[M+HCOO]-	555.19055	231.9
[M+CH3COO]-	569.20620	239.3
[M+Na-2H]-	531.16702	216.0
[M]+	510.19180	231.9
[M]-	510.19290	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19963

218.9

[M+Na]+

533.18157

224.2

[M-H]-

509.18507

228.1

[M+NH4]+

528.22617

225.8

[M+K]+

549.15551

223.5

[M+H-H2O]+

493.18961

211.0

[M+HCOO]-

555.19055

231.9

[M+CH3COO]-

569.20620

239.3

[M+Na-2H]-

531.16702

216.0

[M]+

510.19180

231.9

[M]-

510.19290

231.9

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

Mk-287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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