PubChemLite - Chembl106776 (C27H33N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C=O)O

InChI

InChI=1S/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/t21-,23+,24+/m1/s1

InChIKey

AQJMQHHHIHGOCQ-NHTMILBNSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-(5-formyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

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]+	464.25438	214.0
[M+Na]+	486.23632	214.1
[M-H]-	462.23982	217.5
[M+NH4]+	481.28092	218.5
[M+K]+	502.21026	209.7
[M+H-H2O]+	446.24436	203.6
[M+HCOO]-	508.24530	227.1
[M+CH3COO]-	522.26095	231.5
[M+Na-2H]-	484.22177	211.4
[M]+	463.24655	213.8
[M]-	463.24765	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.25438

214.0

[M+Na]+

486.23632

214.1

[M-H]-

462.23982

217.5

[M+NH4]+

481.28092

218.5

[M+K]+

502.21026

209.7

[M+H-H2O]+

446.24436

203.6

[M+HCOO]-

508.24530

227.1

[M+CH3COO]-

522.26095

231.5

[M+Na-2H]-

484.22177

211.4

[M]+

463.24655

213.8

[M]-

463.24765

213.8

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

Chembl106776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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