PubChemLite - Ns00117794 (C24H29NO7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29NO7S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,32-22)12-31-18-7-5-17(6-8-18)11-20(33(29)30)23(28)25-13-26/h5-8,13,20,27H,9-12H2,1-4H3,(H,29,30)(H,25,26,28)/t20-,24-/m0/s1

InChIKey

XIINUBVMVMENJH-RDPSFJRHSA-N

Compound name

(2S)-1-formamido-3-[4-[[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]-1-oxopropane-2-sulfinic acid

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]+	476.17375	209.4
[M+Na]+	498.15569	213.5
[M-H]-	474.15919	213.9
[M+NH4]+	493.20029	217.4
[M+K]+	514.12963	211.7
[M+H-H2O]+	458.16373	201.8
[M+HCOO]-	520.16467	217.7
[M+CH3COO]-	534.18032	236.7
[M+Na-2H]-	496.14114	207.8
[M]+	475.16592	215.3
[M]-	475.16702	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17375

209.4

[M+Na]+

498.15569

213.5

[M-H]-

474.15919

213.9

[M+NH4]+

493.20029

217.4

[M+K]+

514.12963

211.7

[M+H-H2O]+

458.16373

201.8

[M+HCOO]-

520.16467

217.7

[M+CH3COO]-

534.18032

236.7

[M+Na-2H]-

496.14114

207.8

[M]+

475.16592

215.3

[M]-

475.16702

215.3

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

Ns00117794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe