CID 6602332

1-[(1s,2r,3r,4s,5r)-5-amino-2,3,4-trihydroxy-cyclohexyl]-3-[3-[[(1r,2s,3s,4r,5s)-5-amino-2,3,4-trihydroxy-cyclohexyl]carbamoylamino]-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl]urea

Structural Information

Molecular Formula
C35H44N7O8
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)NC(=O)N[C@H]5C[C@H]([C@@H]([C@H]([C@@H]5O)O)O)N)NC(=O)N[C@@H]6C[C@@H]([C@H]([C@@H]([C@H]6O)O)O)N
InChI
InChI=1S/C35H43N7O8/c1-2-42-26-13-18(39-35(50)41-25-15-23(37)29(44)33(48)31(25)46)9-11-20(26)19-10-8-17(12-21(19)27(42)16-6-4-3-5-7-16)38-34(49)40-24-14-22(36)28(43)32(47)30(24)45/h3-13,22-25,28-33,43-48H,2,14-15,36-37H2,1H3,(H3,38,40,41,49,50)/p+1/t22-,23+,24+,25-,28+,29-,30-,31+,32-,33+/m1/s1
InChIKey
VNQZKCJLGIGGKG-YCEJREHPSA-O
Compound name
1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.32513 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33241 242.2
[M+Na]+ 713.31435 249.7
[M-H]- 689.31785 238.3
[M+NH4]+ 708.35895 246.2
[M+K]+ 729.28829 246.9
[M+H-H2O]+ 673.32239 226.3
[M+HCOO]- 735.32333 247.6
[M+CH3COO]- 749.33898 251.1
[M+Na-2H]- 711.29980 275.8
[M]+ 690.32458 281.9
[M]- 690.32568 281.9
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.