CID 456521

2-[2-[(2-amino-4-methyl-pentanoyl)amino]hexanoylamino]-2-[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid

Structural Information

Molecular Formula
C22H35N5O9
SMILES
CCCCC(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)NC(=O)C(CC(C)C)N
InChI
InChI=1S/C22H35N5O9/c1-4-5-6-12(24-18(31)11(23)9-10(2)3)19(32)26-14(21(33)34)17-15(29)16(30)20(36-17)27-8-7-13(28)25-22(27)35/h7-8,10-12,14-17,20,29-30H,4-6,9,23H2,1-3H3,(H,24,31)(H,26,32)(H,33,34)(H,25,28,35)/t11?,12?,14?,15-,16+,17+,20+/m0/s1
InChIKey
NCKGVPWBQZYFIS-FWOOFJDZSA-N
Compound name
2-[2-[(2-amino-4-methylpentanoyl)amino]hexanoylamino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.24347 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.25075 218.8
[M+Na]+ 536.23269 217.3
[M-H]- 512.23619 217.7
[M+NH4]+ 531.27729 218.2
[M+K]+ 552.20663 218.4
[M+H-H2O]+ 496.24073 210.1
[M+HCOO]- 558.24167 227.0
[M+CH3COO]- 572.25732 248.5
[M+Na-2H]- 534.21814 242.4
[M]+ 513.24292 242.4
[M]- 513.24402 242.4
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

No patent data available for this compound.