CID 446306

N-[(6s)-6-carboxy-6-(glycylamino)hexanoyl]-d-alanyl-d-alanine

Structural Information

Molecular Formula
C15H26N4O7
SMILES
C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN
InChI
InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1
InChIKey
RALBRZJHHGWNNU-BBBLOLIVSA-N
Compound name
(2S)-2-[(2-aminoacetyl)amino]-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.18015 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18743 193.5
[M+Na]+ 397.16937 206.9
[M-H]- 373.17287 205.0
[M+NH4]+ 392.21397 198.8
[M+K]+ 413.14331 188.5
[M+H-H2O]+ 357.17741 180.2
[M+HCOO]- 419.17835 183.8
[M+CH3COO]- 433.19400 226.2
[M+Na-2H]- 395.15482 180.6
[M]+ 374.17960 182.2
[M]- 374.18070 182.2
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

No patent data available for this compound.