PubChemLite - Substituted cyclic urea 27 (C25H34N2O3S2)

Structural Information

Molecular Formula

SMILES

CSCC[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC=CC=C2)CC3=CC=CC=C3)CCSC)O)O

InChI

InChI=1S/C25H34N2O3S2/c1-31-15-13-21-23(28)24(29)22(14-16-32-2)27(18-20-11-7-4-8-12-20)25(30)26(21)17-19-9-5-3-6-10-19/h3-12,21-24,28-29H,13-18H2,1-2H3/t21-,22-,23+,24+/m1/s1

InChIKey

FUXAFGQQQVTCFR-LWSSLDFYSA-N

Compound name

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(2-methylsulfanylethyl)-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]+	475.20836	213.5
[M+Na]+	497.19030	215.2
[M-H]-	473.19380	216.8
[M+NH4]+	492.23490	217.6
[M+K]+	513.16424	212.6
[M+H-H2O]+	457.19834	203.8
[M+HCOO]-	519.19928	216.0
[M+CH3COO]-	533.21493	230.6
[M+Na-2H]-	495.17575	206.6
[M]+	474.20053	211.9
[M]-	474.20163	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20836

213.5

[M+Na]+

497.19030

215.2

[M-H]-

473.19380

216.8

[M+NH4]+

492.23490

217.6

[M+K]+

513.16424

212.6

[M+H-H2O]+

457.19834

203.8

[M+HCOO]-

519.19928

216.0

[M+CH3COO]-

533.21493

230.6

[M+Na-2H]-

495.17575

206.6

[M]+

474.20053

211.9

[M]-

474.20163

211.9

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

Substituted cyclic urea 27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe