PubChemLite - 167826-88-2 (C31H48N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H48N2O3/c1-5-23(6-2)19-27-29(34)30(35)28(20-24(7-3)8-4)33(22-26-17-13-10-14-18-26)31(36)32(27)21-25-15-11-9-12-16-25/h9,11-13,15-18,23-24,27-30,34-35H,5-8,10,14,19-22H2,1-4H3/t27-,28-,29+,30+/m1/s1

InChIKey

OBPQHZUVRTZNBQ-XAZDILKDSA-N

Compound name

(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-4,7-bis(2-ethylbutyl)-5,6-dihydroxy-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]+	497.37378	226.6
[M+Na]+	519.35572	225.8
[M-H]-	495.35922	229.9
[M+NH4]+	514.40032	229.2
[M+K]+	535.32966	224.9
[M+H-H2O]+	479.36376	215.6
[M+HCOO]-	541.36470	233.8
[M+CH3COO]-	555.38035	242.4
[M+Na-2H]-	517.34117	217.4
[M]+	496.36595	222.2
[M]-	496.36705	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.37378

226.6

[M+Na]+

519.35572

225.8

[M-H]-

495.35922

229.9

[M+NH4]+

514.40032

229.2

[M+K]+

535.32966

224.9

[M+H-H2O]+

479.36376

215.6

[M+HCOO]-

541.36470

233.8

[M+CH3COO]-

555.38035

242.4

[M+Na-2H]-

517.34117

217.4

[M]+

496.36595

222.2

[M]-

496.36705

222.2

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

167826-88-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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