CID 101009379

Chembl4782926

Structural Information

Molecular Formula
C21H30N4O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)/t11-,12-,13-,18-/m0/s1
InChIKey
LUOWSNAZOQEWCS-RSLFNQERSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

264
References

10
Patents

530.18604 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19332 219.2
[M+Na]+ 553.17526 231.0
[M+NH4]+ 548.21986 232.4
[M+K]+ 569.14920 230.2
[M-H]- 529.17876 238.9
[M+Na-2H]- 551.16071 231.9
[M]+ 530.18549 227.4
[M]- 530.18659 227.4
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