CID 24998056

Hexapeptide-11

Structural Information

Molecular Formula
C36H48N6O7
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C36H48N6O7/c1-22(2)30(40-31(43)26(37)20-24-12-6-4-7-13-24)33(45)38-23(3)34(46)41-18-10-16-28(41)32(44)39-27(21-25-14-8-5-9-15-25)35(47)42-19-11-17-29(42)36(48)49/h4-9,12-15,22-23,26-30H,10-11,16-21,37H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)(H,48,49)/t23-,26-,27-,28-,29-,30-/m0/s1
InChIKey
GFEYWOGCSROPRT-OBXVVNIGSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

505
Patents

676.35846 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36574 245.3
[M+Na]+ 699.34768 263.3
[M+NH4]+ 694.39228 242.5
[M+K]+ 715.32162 256.8
[M-H]- 675.35118 245.5
[M+Na-2H]- 697.33313 271.2
[M]+ 676.35791 243.2
[M]- 676.35901 243.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe