PubChemLite - Avgaig (C21H38N6O7)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N

InChI

InChI=1S/C21H38N6O7/c1-7-11(4)17(21(34)24-9-15(29)30)27-19(32)13(6)25-14(28)8-23-20(33)16(10(2)3)26-18(31)12(5)22/h10-13,16-17H,7-9,22H2,1-6H3,(H,23,33)(H,24,34)(H,25,28)(H,26,31)(H,27,32)(H,29,30)/t11-,12-,13-,16-,17-/m0/s1

InChIKey

MRWUSWWKBVLOAF-HLNSEHPISA-N

Compound name

2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic 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]+	487.28748	208.3
[M+Na]+	509.26942	225.6
[M-H]-	485.27292	227.6
[M+NH4]+	504.31402	219.9
[M+K]+	525.24336	219.1
[M+H-H2O]+	469.27746	209.0
[M+HCOO]-	531.27840	186.2
[M+CH3COO]-	545.29405	258.1
[M+Na-2H]-	507.25487	204.3
[M]+	486.27965	194.3
[M]-	486.28075	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28748

208.3

[M+Na]+

509.26942

225.6

[M-H]-

485.27292

227.6

[M+NH4]+

504.31402

219.9

[M+K]+

525.24336

219.1

[M+H-H2O]+

469.27746

209.0

[M+HCOO]-

531.27840

186.2

[M+CH3COO]-

545.29405

258.1

[M+Na-2H]-

507.25487

204.3

[M]+

486.27965

194.3

[M]-

486.28075

194.3

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

Avgaig

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe