CID 53308705

Schembl3701942

Structural Information

Molecular Formula
C20H27N3O8
SMILES
CC(C)C(C(=O)N(C(=O)C(C)N)C(CC(=O)O)(C(=O)O)C(=O)OCC1=CC=CC=C1)N
InChI
InChI=1S/C20H27N3O8/c1-11(2)15(22)17(27)23(16(26)12(3)21)20(18(28)29,9-14(24)25)19(30)31-10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,21-22H2,1-3H3,(H,24,25)(H,28,29)
InChIKey
UTJMUFICOLGNQO-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylbutanoyl)-(2-aminopropanoyl)amino]-2-phenylmethoxycarbonylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

437.1798 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18708 198.7
[M+Na]+ 460.16902 196.9
[M-H]- 436.17252 198.5
[M+NH4]+ 455.21362 193.4
[M+K]+ 476.14296 200.2
[M+H-H2O]+ 420.17706 191.0
[M+HCOO]- 482.17800 177.7
[M+CH3COO]- 496.19365 236.4
[M+Na-2H]- 458.15447 191.6
[M]+ 437.17925 198.0
[M]- 437.18035 198.0
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