CID 16678119

Ceragenin csa-13

Structural Information

Molecular Formula
C41H80N4O3
SMILES
CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OCCCN)C)OCCCN)OCCCN)C
InChI
InChI=1S/C41H80N4O3/c1-5-6-7-8-9-10-23-45-24-11-15-31(2)34-16-17-35-39-36(30-38(41(34,35)4)48-27-14-22-44)40(3)19-18-33(46-25-12-20-42)28-32(40)29-37(39)47-26-13-21-43/h31-39,45H,5-30,42-44H2,1-4H3/t31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-/m1/s1
InChIKey
YDYLISNLJUDIGF-GXDYCHSMSA-N
Compound name
N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

304
Patents

676.62305 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.63033 266.3
[M+Na]+ 699.61227 258.7
[M-H]- 675.61577 263.3
[M+NH4]+ 694.65687 272.3
[M+K]+ 715.58621 252.8
[M+H-H2O]+ 659.62031 257.7
[M+HCOO]- 721.62125 269.0
[M+CH3COO]- 735.63690 292.6
[M+Na-2H]- 697.59772 256.0
[M]+ 676.62250 263.4
[M]- 676.62360 263.4
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