CID 156582705

Carbamidocylindrofridin a

Structural Information

Molecular Formula
C38H55Cl5N2O8
SMILES
C[C@@H](CCCCC(CCCC(Cl)Cl)C1=C(C=C(C=C1O)[C@@H]([C@@H](C)CCCCC(CCCC(Cl)Cl)Cl)OC(=O)N)O)[C@H](C2=CC(=CC(=C2)O)O)OC(=O)N
InChI
InChI=1S/C38H55Cl5N2O8/c1-22(35(52-37(44)50)25-17-28(46)21-29(47)18-25)9-3-5-11-24(12-7-15-32(40)41)34-30(48)19-26(20-31(34)49)36(53-38(45)51)23(2)10-4-6-13-27(39)14-8-16-33(42)43/h17-24,27,32-33,35-36,46-49H,3-16H2,1-2H3,(H2,44,50)(H2,45,51)/t22-,23-,24?,27?,35+,36+/m0/s1
InChIKey
NKBHZMFKBIRIAA-LJBJXKIKSA-N
Compound name
[(1R,2S)-7-[4-[(1R,2S)-1-carbamoyloxy-7,11,11-trichloro-2-methylundecyl]-2,6-dihydroxyphenyl]-11,11-dichloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.2401 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.24738 256.0
[M+Na]+ 865.22932 252.1
[M-H]- 841.23282 252.0
[M+NH4]+ 860.27392 254.7
[M+K]+ 881.20326 250.6
[M+H-H2O]+ 825.23736 254.6
[M+HCOO]- 887.23830 236.8
[M+CH3COO]- 901.25395 289.7
[M+Na-2H]- 863.21477 238.7
[M]+ 842.23955 263.7
[M]- 842.24065 263.7
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.