PubChemLite - 153223-19-9 (C29H42N2O7)

Structural Information

Molecular Formula

SMILES

COCCOCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCOCCOC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C29H42N2O7/c1-35-17-19-37-15-13-30-25(21-23-9-5-3-6-10-23)27(32)28(33)26(22-24-11-7-4-8-12-24)31(29(30)34)14-16-38-20-18-36-2/h3-12,25-28,32-33H,13-22H2,1-2H3/t25-,26-,27+,28+/m1/s1

InChIKey

WVMJDVBZEXLMQM-VIJSPRBVSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-methoxyethoxy)ethyl]-1,3-diazepan-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]+	531.30648	229.3
[M+Na]+	553.28842	229.6
[M-H]-	529.29192	233.0
[M+NH4]+	548.33302	230.2
[M+K]+	569.26236	231.3
[M+H-H2O]+	513.29646	217.0
[M+HCOO]-	575.29740	240.8
[M+CH3COO]-	589.31305	242.9
[M+Na-2H]-	551.27387	224.5
[M]+	530.29865	231.8
[M]-	530.29975	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.30648

229.3

[M+Na]+

553.28842

229.6

[M-H]-

529.29192

233.0

[M+NH4]+

548.33302

230.2

[M+K]+

569.26236

231.3

[M+H-H2O]+

513.29646

217.0

[M+HCOO]-

575.29740

240.8

[M+CH3COO]-

589.31305

242.9

[M+Na-2H]-

551.27387

224.5

[M]+

530.29865

231.8

[M]-

530.29975

231.8

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

153223-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe