PubChemLite - Schembl1600886 (C30H42N2O10S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C30H42N2O10S/c1-30(2,15-14-28(34)39-4)20-32(43(36,37)25-12-10-23(38-3)11-13-25)17-27(33)26(16-22-8-6-5-7-9-22)31-29(35)42-24-18-40-21-41-19-24/h5-13,24,26-27,33H,14-21H2,1-4H3,(H,31,35)/t26-,27+/m0/s1

InChIKey

RBDDSCRQLMKHSU-RRPNLBNLSA-N

Compound name

methyl 5-[[(2R,3S)-3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-4,4-dimethylpentanoate

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]+	623.26332	241.7
[M+Na]+	645.24526	236.5
[M-H]-	621.24876	249.0
[M+NH4]+	640.28986	238.2
[M+K]+	661.21920	240.4
[M+H-H2O]+	605.25330	231.1
[M+HCOO]-	667.25424	247.8
[M+CH3COO]-	681.26989	263.5
[M+Na-2H]-	643.23071	242.3
[M]+	622.25549	248.5
[M]-	622.25659	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.26332

241.7

[M+Na]+

645.24526

236.5

[M-H]-

621.24876

249.0

[M+NH4]+

640.28986

238.2

[M+K]+

661.21920

240.4

[M+H-H2O]+

605.25330

231.1

[M+HCOO]-

667.25424

247.8

[M+CH3COO]-

681.26989

263.5

[M+Na-2H]-

643.23071

242.3

[M]+

622.25549

248.5

[M]-

622.25659

248.5

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

Schembl1600886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe