PubChemLite - 179893-98-2 (C33H50N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C33H50N2O3/c1-25(2)15-11-13-21-34-29(23-27-17-7-5-8-18-27)31(36)32(37)30(24-28-19-9-6-10-20-28)35(33(34)38)22-14-12-16-26(3)4/h5-10,17-20,25-26,29-32,36-37H,11-16,21-24H2,1-4H3/t29-,30-,31+,32+/m1/s1

InChIKey

DRAQQTVGOMUDKD-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-methylhexyl)-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]+	523.38942	234.0
[M+Na]+	545.37136	233.3
[M-H]-	521.37486	237.3
[M+NH4]+	540.41596	235.6
[M+K]+	561.34530	232.0
[M+H-H2O]+	505.37940	222.7
[M+HCOO]-	567.38034	241.9
[M+CH3COO]-	581.39599	247.4
[M+Na-2H]-	543.35681	224.7
[M]+	522.38159	231.6
[M]-	522.38269	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.38942

234.0

[M+Na]+

545.37136

233.3

[M-H]-

521.37486

237.3

[M+NH4]+

540.41596

235.6

[M+K]+

561.34530

232.0

[M+H-H2O]+

505.37940

222.7

[M+HCOO]-

567.38034

241.9

[M+CH3COO]-

581.39599

247.4

[M+Na-2H]-

543.35681

224.7

[M]+

522.38159

231.6

[M]-

522.38269

231.6

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

179893-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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