PubChemLite - Skf 109274 (C29H45N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H45N3O7/c1-17(2)23(26(35)32-24(18(3)4)27(36)38-9)31-25(34)19(5)15-22(33)21(16-20-13-11-10-12-14-20)30-28(37)39-29(6,7)8/h10-14,17-19,21,23-24H,15-16H2,1-9H3,(H,30,37)(H,31,34)(H,32,35)/t19-,21+,23+,24+/m1/s1

InChIKey

KNLUZTNASBQZGG-NMTNEYKDSA-N

Compound name

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]butanoyl]amino]butanoate

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]+	548.33302	219.9
[M+Na]+	570.31496	236.4
[M-H]-	546.31846	234.1
[M+NH4]+	565.35956	238.1
[M+K]+	586.28890	232.5
[M+H-H2O]+	530.32300	224.1
[M+HCOO]-	592.32394	210.9
[M+CH3COO]-	606.33959	261.9
[M+Na-2H]-	568.30041	215.3
[M]+	547.32519	216.9
[M]-	547.32629	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.33302

219.9

[M+Na]+

570.31496

236.4

[M-H]-

546.31846

234.1

[M+NH4]+

565.35956

238.1

[M+K]+

586.28890

232.5

[M+H-H2O]+

530.32300

224.1

[M+HCOO]-

592.32394

210.9

[M+CH3COO]-

606.33959

261.9

[M+Na-2H]-

568.30041

215.3

[M]+

547.32519

216.9

[M]-

547.32629

216.9

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

Skf 109274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe