PubChemLite - 129491-63-0 (C28H40N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1

InChIKey

XEFORNHNQOHGSE-CJRSTVEYSA-N

Compound name

tert-butyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-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]+	501.29592	221.7
[M+Na]+	523.27786	218.6
[M-H]-	499.28136	223.5
[M+NH4]+	518.32246	225.4
[M+K]+	539.25180	218.6
[M+H-H2O]+	483.28590	213.1
[M+HCOO]-	545.28684	233.0
[M+CH3COO]-	559.30249	242.0
[M+Na-2H]-	521.26331	218.9
[M]+	500.28809	222.5
[M]-	500.28919	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29592

221.7

[M+Na]+

523.27786

218.6

[M-H]-

499.28136

223.5

[M+NH4]+

518.32246

225.4

[M+K]+

539.25180

218.6

[M+H-H2O]+

483.28590

213.1

[M+HCOO]-

545.28684

233.0

[M+CH3COO]-

559.30249

242.0

[M+Na-2H]-

521.26331

218.9

[M]+

500.28809

222.5

[M]-

500.28919

222.5

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

129491-63-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe