PubChemLite - Tert-butyl n-[(2r)-1-[[(2s)-1-[(2s)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (C25H38N6O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@@H]2CCCN2[C@@H](CCCN=C(N)N)C=O

InChI

InChI=1S/C25H38N6O5/c1-25(2,3)36-24(35)29-19(15-17-9-5-4-6-10-17)21(33)30-22(34)20-12-8-14-31(20)18(16-32)11-7-13-28-23(26)27/h4-6,9-10,16,18-20H,7-8,11-15H2,1-3H3,(H,29,35)(H4,26,27,28)(H,30,33,34)/t18-,19+,20-/m0/s1

InChIKey

BAZSPDFNICLXAX-ZCNNSNEGSA-N

Compound name

tert-butyl N-[(2R)-1-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-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]+	503.29765	217.6
[M+Na]+	525.27959	216.2
[M+NH4]+	520.32419	217.1
[M+K]+	541.25353	218.5
[M-H]-	501.28309	216.7
[M+Na-2H]-	523.26504	216.3
[M]+	502.28982	215.7
[M]-	502.29092	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29765

217.6

[M+Na]+

525.27959

216.2

[M+NH4]+

520.32419

217.1

[M+K]+

541.25353

218.5

[M-H]-

501.28309

216.7

[M+Na-2H]-

523.26504

216.3

[M]+

502.28982

215.7

[M]-

502.29092

215.7

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

Tert-butyl n-[(2r)-1-[[(2s)-1-[(2s)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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