PubChemLite - Substituted cyclic urea 61 (C23H30N2O3S2)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC=CS4)O)O)CC5=CC=CS5

InChI

InChI=1S/C23H30N2O3S2/c26-21-19(11-17-3-1-9-29-17)24(13-15-5-6-15)23(28)25(14-16-7-8-16)20(22(21)27)12-18-4-2-10-30-18/h1-4,9-10,15-16,19-22,26-27H,5-8,11-14H2/t19-,20-,21+,22+/m1/s1

InChIKey

GWFKFFPLSALKEY-CZYKHXBRSA-N

Compound name

(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis(thiophen-2-ylmethyl)-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]+	447.17708	184.0
[M+Na]+	469.15902	187.4
[M-H]-	445.16252	192.8
[M+NH4]+	464.20362	183.7
[M+K]+	485.13296	185.3
[M+H-H2O]+	429.16706	178.9
[M+HCOO]-	491.16800	190.3
[M+CH3COO]-	505.18365	189.2
[M+Na-2H]-	467.14447	175.9
[M]+	446.16925	186.3
[M]-	446.17035	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17708

184.0

[M+Na]+

469.15902

187.4

[M-H]-

445.16252

192.8

[M+NH4]+

464.20362

183.7

[M+K]+

485.13296

185.3

[M+H-H2O]+

429.16706

178.9

[M+HCOO]-

491.16800

190.3

[M+CH3COO]-

505.18365

189.2

[M+Na-2H]-

467.14447

175.9

[M]+

446.16925

186.3

[M]-

446.17035

186.3

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

Substituted cyclic urea 61

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe