CID 135438603

Chaksine

Structural Information

Molecular Formula
C22H38N6O4
SMILES
C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CNC(=N2)N)C)[C@@H]3CNC(=N3)N
InChI
InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1
InChIKey
CGGAHJGHSHWGLE-WJQMWINMSA-N
Compound name
(3R,7R,11R,15R)-3,11-bis[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

450.29544 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.30272 207.4
[M+Na]+ 473.28466 208.4
[M-H]- 449.28816 208.9
[M+NH4]+ 468.32926 206.3
[M+K]+ 489.25860 205.8
[M+H-H2O]+ 433.29270 201.6
[M+HCOO]- 495.29364 212.2
[M+CH3COO]- 509.30929 210.5
[M+Na-2H]- 471.27011 196.4
[M]+ 450.29489 192.5
[M]- 450.29599 192.5
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.