PubChemLite - Entry a (C25H36N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)ON(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C25H36N2O7S/c1-18(2)34-27(35(30,31)21-14-12-20(32-6)13-15-21)17-23(28)22(16-19-10-8-7-9-11-19)26-24(29)33-25(3,4)5/h7-15,18,22-23,28H,16-17H2,1-6H3,(H,26,29)/t22-,23+/m0/s1

InChIKey

HPMPARPJICICTB-XZOQPEGZSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-yloxyamino]-1-phenylbutan-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]+	509.23161	219.3
[M+Na]+	531.21355	218.5
[M-H]-	507.21705	224.0
[M+NH4]+	526.25815	224.4
[M+K]+	547.18749	218.7
[M+H-H2O]+	491.22159	210.0
[M+HCOO]-	553.22253	230.5
[M+CH3COO]-	567.23818	244.8
[M+Na-2H]-	529.19900	218.6
[M]+	508.22378	226.7
[M]-	508.22488	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.23161

219.3

[M+Na]+

531.21355

218.5

[M-H]-

507.21705

224.0

[M+NH4]+

526.25815

224.4

[M+K]+

547.18749

218.7

[M+H-H2O]+

491.22159

210.0

[M+HCOO]-

553.22253

230.5

[M+CH3COO]-

567.23818

244.8

[M+Na-2H]-

529.19900

218.6

[M]+

508.22378

226.7

[M]-

508.22488

226.7

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

Entry a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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