PubChemLite - 6416-79-1 (C25H30N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C25H30N4O4/c1-16(2)12-21(23(26)30)28-24(31)22(13-18-14-27-20-11-7-6-10-19(18)20)29-25(32)33-15-17-8-4-3-5-9-17/h3-11,14,16,21-22,27H,12-13,15H2,1-2H3,(H2,26,30)(H,28,31)(H,29,32)/t21-,22-/m0/s1

InChIKey

SRHODJZMAOSOCD-VXKWHMMOSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-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]+	451.23398	209.2
[M+Na]+	473.21592	209.1
[M-H]-	449.21942	212.9
[M+NH4]+	468.26052	216.4
[M+K]+	489.18986	206.2
[M+H-H2O]+	433.22396	199.5
[M+HCOO]-	495.22490	226.8
[M+CH3COO]-	509.24055	237.7
[M+Na-2H]-	471.20137	206.5
[M]+	450.22615	208.7
[M]-	450.22725	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.23398

209.2

[M+Na]+

473.21592

209.1

[M-H]-

449.21942

212.9

[M+NH4]+

468.26052

216.4

[M+K]+

489.18986

206.2

[M+H-H2O]+

433.22396

199.5

[M+HCOO]-

495.22490

226.8

[M+CH3COO]-

509.24055

237.7

[M+Na-2H]-

471.20137

206.5

[M]+

450.22615

208.7

[M]-

450.22725

208.7

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

6416-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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