CID 9959565

Pentapeptide-4

Structural Information

Molecular Formula
C23H45N7O9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N)O
InChI
InChI=1S/C23H45N7O9/c1-12(32)17(30-22(37)18(13(2)33)29-19(34)14(26)7-3-5-9-24)21(36)27-15(8-4-6-10-25)20(35)28-16(11-31)23(38)39/h12-18,31-33H,3-11,24-26H2,1-2H3,(H,27,36)(H,28,35)(H,29,34)(H,30,37)(H,38,39)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
InChIKey
LDWBQGACJJOIKA-RHEFHGCGSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1526
Patents

563.3279 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.33518 232.3
[M+Na]+ 586.31712 237.0
[M+NH4]+ 581.36172 237.0
[M+K]+ 602.29106 227.6
[M-H]- 562.32062 247.3
[M+Na-2H]- 584.30257 252.1
[M]+ 563.32735 235.0
[M]- 563.32845 235.0
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