CID 10231864

147732-56-7

Structural Information

Molecular Formula
C30H54N6O5
SMILES
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1
InChIKey
BYUQATUKPXLFLZ-UIOOFZCWSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4582
Patents

578.4156 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.42288 248.5
[M+Na]+ 601.40482 260.8
[M+NH4]+ 596.44942 252.8
[M+K]+ 617.37876 256.9
[M-H]- 577.40832 251.8
[M+Na-2H]- 599.39027 254.3
[M]+ 578.41505 251.4
[M]- 578.41615 251.4
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