PubChemLite - 179893-99-3 (C35H54N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C35H54N2O3/c1-27(2)17-9-7-15-23-36-31(25-29-19-11-5-12-20-29)33(38)34(39)32(26-30-21-13-6-14-22-30)37(35(36)40)24-16-8-10-18-28(3)4/h5-6,11-14,19-22,27-28,31-34,38-39H,7-10,15-18,23-26H2,1-4H3/t31-,32-,33+,34+/m1/s1

InChIKey

LKCCOVZVNWPCLW-WZJLIZBTSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-methylheptyl)-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]+	551.42073	242.0
[M+Na]+	573.40267	240.5
[M-H]-	549.40617	244.9
[M+NH4]+	568.44727	242.5
[M+K]+	589.37661	238.8
[M+H-H2O]+	533.41071	230.3
[M+HCOO]-	595.41165	249.2
[M+CH3COO]-	609.42730	252.7
[M+Na-2H]-	571.38812	231.8
[M]+	550.41290	240.2
[M]-	550.41400	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42073

242.0

[M+Na]+

573.40267

240.5

[M-H]-

549.40617

244.9

[M+NH4]+

568.44727

242.5

[M+K]+

589.37661

238.8

[M+H-H2O]+

533.41071

230.3

[M+HCOO]-

595.41165

249.2

[M+CH3COO]-

609.42730

252.7

[M+Na-2H]-

571.38812

231.8

[M]+

550.41290

240.2

[M]-

550.41400

240.2

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

179893-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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