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
6
Annotation Hits

23147
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]+ 871.573176 298.1
[M+Na]+ 893.555118 310.8
[M-H]- 869.558624 301.6
[M+NH4]+ 888.599723 303.1
[M+K]+ 909.529058 301.4
[M+H-H2O]+ 853.563160 277.7
[M+HCOO]- 915.564101 303.2
[M+CH3COO]- 929.579751 302.9
[M+Na-2H]- 891.540566 291.4
[M]+ 870.56535142 327.7
[M]- 870.56644858 327.7
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.