PubChemLite - 192575-91-0 (C27H40N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCN)CCCCN)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C27H40N4O3/c28-15-7-9-17-30-23(19-21-11-3-1-4-12-21)25(32)26(33)24(20-22-13-5-2-6-14-22)31(27(30)34)18-10-8-16-29/h1-6,11-14,23-26,32-33H,7-10,15-20,28-29H2/t23-,24-,25+,26+/m1/s1

InChIKey

TXGJUFAVGDYSPH-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-1,3-bis(4-aminobutyl)-4,7-dibenzyl-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]+	469.31731	220.8
[M+Na]+	491.29925	221.5
[M-H]-	467.30275	224.2
[M+NH4]+	486.34385	223.6
[M+K]+	507.27319	220.5
[M+H-H2O]+	451.30729	208.8
[M+HCOO]-	513.30823	233.3
[M+CH3COO]-	527.32388	238.7
[M+Na-2H]-	489.28470	215.5
[M]+	468.30948	214.6
[M]-	468.31058	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.31731

220.8

[M+Na]+

491.29925

221.5

[M-H]-

467.30275

224.2

[M+NH4]+

486.34385

223.6

[M+K]+

507.27319

220.5

[M+H-H2O]+

451.30729

208.8

[M+HCOO]-

513.30823

233.3

[M+CH3COO]-

527.32388

238.7

[M+Na-2H]-

489.28470

215.5

[M]+

468.30948

214.6

[M]-

468.31058

214.6

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

192575-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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