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

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 298.1
[M+Na]+ 893.55512 310.8
[M-H]- 869.55862 301.6
[M+NH4]+ 888.59972 303.1
[M+K]+ 909.52906 301.4
[M+H-H2O]+ 853.56316 277.7
[M+HCOO]- 915.56410 303.2
[M+CH3COO]- 929.57975 302.9
[M+Na-2H]- 891.54057 291.4
[M]+ 870.56535 327.7
[M]- 870.56645 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.