CID 17754055

Ns00072847

Structural Information

Molecular Formula
C22H30F3N5O8
SMILES
C1=CC(=CC=C1[C@@H](CCC[C@H]2[C@H](N[C@H](NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16-,20+/m0/s1
InChIKey
KOLDLUFBEMUZIM-SUZQFCGLSA-N
Compound name
(2S)-2-[[4-[(3R)-6-[(2R,4S,5S)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.20465 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21193 219.6
[M+Na]+ 572.19387 221.8
[M-H]- 548.19737 214.6
[M+NH4]+ 567.23847 219.9
[M+K]+ 588.16781 211.2
[M+H-H2O]+ 532.20191 205.6
[M+HCOO]- 594.20285 221.9
[M+CH3COO]- 608.21850 248.2
[M+Na-2H]- 570.17932 241.0
[M]+ 549.20410 235.9
[M]- 549.20520 235.9
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

No patent data available for this compound.