PubChemLite - 162739-24-4 (C27H34N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NN(CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O

InChI

InChI=1S/C27H34N4O5S/c1-27(2,3)36-26(34)30-31(16-21-12-8-5-9-13-21)17-24(32)23(14-20-10-6-4-7-11-20)29-25(33)35-18-22-15-28-19-37-22/h4-13,15,19,23-24,32H,14,16-18H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1

InChIKey

FCIBWAYZVDXDON-ZEQRLZLVSA-N

Compound name

tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]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]+	527.23228	225.2
[M+Na]+	549.21422	223.1
[M-H]-	525.21772	232.0
[M+NH4]+	544.25882	229.4
[M+K]+	565.18816	221.4
[M+H-H2O]+	509.22226	214.7
[M+HCOO]-	571.22320	238.9
[M+CH3COO]-	585.23885	247.4
[M+Na-2H]-	547.19967	224.0
[M]+	526.22445	229.3
[M]-	526.22555	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.23228

225.2

[M+Na]+

549.21422

223.1

[M-H]-

525.21772

232.0

[M+NH4]+

544.25882

229.4

[M+K]+

565.18816

221.4

[M+H-H2O]+

509.22226

214.7

[M+HCOO]-

571.22320

238.9

[M+CH3COO]-

585.23885

247.4

[M+Na-2H]-

547.19967

224.0

[M]+

526.22445

229.3

[M]-

526.22555

229.3

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

162739-24-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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