CID 449123

Argadin

Structural Information

Molecular Formula
C29H42N10O9
SMILES
CC(=O)NC(=NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3C[C@H](N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)CC4=CN=CN4)O)N
InChI
InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKey
FOZYKTUSOWWQGR-KNPYFFGGSA-N
Compound name
4-[(1S,4R,10S,13S,16S,18R)-10-[3-[[acetamido(amino)methylidene]amino]propyl]-18-hydroxy-16-(1H-imidazol-5-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentazatricyclo[15.2.1.04,8]icosan-13-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

71
Patents

674.3136 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.32088 254.5
[M+Na]+ 697.30282 254.7
[M-H]- 673.30632 241.2
[M+NH4]+ 692.34742 250.5
[M+K]+ 713.27676 248.9
[M+H-H2O]+ 657.31086 227.3
[M+HCOO]- 719.31180 251.5
[M+CH3COO]- 733.32745 254.8
[M+Na-2H]- 695.28827 246.6
[M]+ 674.31305 256.3
[M]- 674.31415 256.3
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