CID 53477778

Chebi:169453

Structural Information

Molecular Formula
C20H30N4O12
SMILES
C(C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N)C=O
InChI
InChI=1S/C20H30N4O12/c21-10(17(29)30)3-6-14(26)23-12(19(33)34)5-8-16(28)24-13(20(35)36)4-7-15(27)22-11(18(31)32)2-1-9-25/h9-13H,1-8,21H2,(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t10-,11-,12-,13-/m1/s1
InChIKey
LJVWRHJDEMCHNS-FDYHWXHSSA-N
Compound name
(2R)-2-amino-5-[[(1R)-1-carboxy-4-[[(1R)-1-carboxy-4-[[(1R)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

518.18604 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.19332 208.9
[M+Na]+ 541.17526 219.4
[M-H]- 517.17876 225.4
[M+NH4]+ 536.21986 218.0
[M+K]+ 557.14920 212.8
[M+H-H2O]+ 501.18330 208.0
[M+HCOO]- 563.18424 188.9
[M+CH3COO]- 577.19989 249.6
[M+Na-2H]- 539.16071 201.4
[M]+ 518.18549 197.6
[M]- 518.18659 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe