PubChemLite - Hexapeptide-12 (C22H38N6O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)N

InChI

InChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)/t13-,14-,17-,18-/m0/s1

InChIKey

BSQTUVXJJUHMPJ-USJZOSNVSA-N

Compound name

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

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]+	499.28748	212.3
[M+Na]+	521.26942	232.4
[M-H]-	497.27292	230.1
[M+NH4]+	516.31402	224.9
[M+K]+	537.24336	222.6
[M+H-H2O]+	481.27746	211.0
[M+HCOO]-	543.27840	198.7
[M+CH3COO]-	557.29405	255.5
[M+Na-2H]-	519.25487	207.5
[M]+	498.27965	201.0
[M]-	498.28075	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.28748

212.3

[M+Na]+

521.26942

232.4

[M-H]-

497.27292

230.1

[M+NH4]+

516.31402

224.9

[M+K]+

537.24336

222.6

[M+H-H2O]+

481.27746

211.0

[M+HCOO]-

543.27840

198.7

[M+CH3COO]-

557.29405

255.5

[M+Na-2H]-

519.25487

207.5

[M]+

498.27965

201.0

[M]-

498.28075

201.0

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

Hexapeptide-12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe