PubChemLite - Ns00117395 (C24H27NO6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)COC3=CC=C(C=C3)C[C@@H](C(=O)N=C=O)SO)C(=C1O)C)C

InChI

InChI=1S/C24H27NO6S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,31-22)12-30-18-7-5-17(6-8-18)11-20(32-29)23(28)25-13-26/h5-8,20,27,29H,9-12H2,1-4H3/t20-,24-/m0/s1

InChIKey

HMEBITABBUPZPK-RDPSFJRHSA-N

Compound name

(2S)-2-hydroxysulfanyl-3-[4-[[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]propanoyl isocyanate

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]+	458.16318	207.1
[M+Na]+	480.14512	212.6
[M-H]-	456.14862	213.2
[M+NH4]+	475.18972	216.9
[M+K]+	496.11906	209.9
[M+H-H2O]+	440.15316	199.1
[M+HCOO]-	502.15410	217.9
[M+CH3COO]-	516.16975	234.7
[M+Na-2H]-	478.13057	206.4
[M]+	457.15535	213.8
[M]-	457.15645	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16318

207.1

[M+Na]+

480.14512

212.6

[M-H]-

456.14862

213.2

[M+NH4]+

475.18972

216.9

[M+K]+

496.11906

209.9

[M+H-H2O]+

440.15316

199.1

[M+HCOO]-

502.15410

217.9

[M+CH3COO]-

516.16975

234.7

[M+Na-2H]-

478.13057

206.4

[M]+

457.15535

213.8

[M]-

457.15645

213.8

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

Ns00117395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe