PubChemLite - Hmb-leu-n(bzl)-n(ch2-ch2-oh)-rpro-boc (C33H46N4O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC(C)C)C(=O)N(CC2=CC=CC=C2)N(CCO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C

InChI

InChI=1S/C33H46N4O7/c1-22(2)20-26(34-29(40)25-14-10-16-28(39)23(25)3)30(41)37(21-24-12-8-7-9-13-24)36(18-19-38)31(42)27-15-11-17-35(27)32(43)44-33(4,5)6/h7-10,12-14,16,22,26-27,38-39H,11,15,17-21H2,1-6H3,(H,34,40)/t26-,27-/m0/s1

InChIKey

BQLIICSVJUQORZ-SVBPBHIXSA-N

Compound name

tert-butyl (2S)-2-[[benzyl-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate

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]+	611.34398	245.2
[M+Na]+	633.32592	240.4
[M-H]-	609.32942	251.8
[M+NH4]+	628.37052	245.6
[M+K]+	649.29986	242.4
[M+H-H2O]+	593.33396	235.6
[M+HCOO]-	655.33490	256.8
[M+CH3COO]-	669.35055	270.6
[M+Na-2H]-	631.31137	236.4
[M]+	610.33615	247.2
[M]-	610.33725	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.34398

245.2

[M+Na]+

633.32592

240.4

[M-H]-

609.32942

251.8

[M+NH4]+

628.37052

245.6

[M+K]+

649.29986

242.4

[M+H-H2O]+

593.33396

235.6

[M+HCOO]-

655.33490

256.8

[M+CH3COO]-

669.35055

270.6

[M+Na-2H]-

631.31137

236.4

[M]+

610.33615

247.2

[M]-

610.33725

247.2

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

Hmb-leu-n(bzl)-n(ch2-ch2-oh)-rpro-boc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe