CID 132070

Be-16627b

Structural Information

Molecular Formula
C16H29N3O7
SMILES
CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C16H29N3O7/c1-8(2)5-10(6-12(21)19-26)14(22)17-11(7-20)15(23)18-13(9(3)4)16(24)25/h8-11,13,20,26H,5-7H2,1-4H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)/t10?,11-,13-/m0/s1
InChIKey
ZTDAMCPLHAKWAY-KUNJKIHDSA-N
Compound name
(2S)-2-[[(2S)-3-hydroxy-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

5
Patents

375.20056 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20784 204.6
[M+Na]+ 398.18978 214.4
[M+NH4]+ 393.23438 212.1
[M+K]+ 414.16372 209.6
[M-H]- 374.19328 213.7
[M+Na-2H]- 396.17523 181.4
[M]+ 375.20001 208.4
[M]- 375.20111 208.4
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