CID 3009656

Bch-527

Structural Information

Molecular Formula
C26H51N3O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](C)N
InChI
InChI=1S/C26H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-26(32)23(19-20-24(28)30)29-25(31)22(2)27/h22-23H,3-21,27H2,1-2H3,(H2,28,30)(H,29,31)/t22-,23+/m1/s1
InChIKey
MZIHPOHBHQOCFS-PKTZIBPZSA-N
Compound name
octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

469.38797 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.39525 229.5
[M+Na]+ 492.37719 241.3
[M-H]- 468.38069 228.3
[M+NH4]+ 487.42179 231.7
[M+K]+ 508.35113 236.0
[M+H-H2O]+ 452.38523 228.8
[M+HCOO]- 514.38617 225.2
[M+CH3COO]- 528.40182 248.8
[M+Na-2H]- 490.36264 218.4
[M]+ 469.38742 221.3
[M]- 469.38852 221.3
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