CID 156620229

Chlorofolin

Structural Information

Molecular Formula
C55H74N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C4N3)C5=NC(=C([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C6C(=C(C(=C2)N6)C=C)C)C(=O)OC)O)C)C
InChI
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,41,51,56,59,61H,1,14-25,27H2,2-12H3/b34-26+,42-28?,46-29?,47-30?/t32-,33-,41+,51-/m1/s1
InChIKey
CHXFADPPLGLMMB-OZOPTIKESA-N
Compound name
methyl (3R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18,20-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

870.5659 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.57318 302.7
[M+Na]+ 893.55512 310.2
[M+NH4]+ 888.59972 306.3
[M+K]+ 909.52906 305.1
[M-H]- 869.55862 303.2
[M+Na-2H]- 891.54057 297.4
[M]+ 870.56535 305.3
[M]- 870.56645 305.3
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.