CID 169450584

Tetrapeptide-1

Structural Information

Molecular Formula
C20H36N4O6
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C20H36N4O6/c1-10(2)9-13(21)19(28)24-8-6-7-14(24)17(26)23-16(12(5)25)18(27)22-15(11(3)4)20(29)30/h10-16,25H,6-9,21H2,1-5H3,(H,22,27)(H,23,26)(H,29,30)/t12-,13+,14+,15+,16+/m1/s1
InChIKey
BIKXAJOSLRDPNM-YXMSTPNBSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2635 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.27078 205.6
[M+Na]+ 451.25272 201.9
[M-H]- 427.25622 203.1
[M+NH4]+ 446.29732 211.5
[M+K]+ 467.22666 204.1
[M+H-H2O]+ 411.26076 198.3
[M+HCOO]- 473.26170 192.0
[M+CH3COO]- 487.27735 236.2
[M+Na-2H]- 449.23817 192.3
[M]+ 428.26295 200.6
[M]- 428.26405 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.