CID 11953885

Fr-008-iii

Structural Information

Molecular Formula
C59H84N2O18
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
InChIKey
YKSVGLFNJPQDJE-NINSUVFSSA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1108.5719 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.5792 319.7
[M+Na]+ 1131.5611 323.2
[M-H]- 1107.5646 321.2
[M+NH4]+ 1126.6057 320.6
[M+K]+ 1147.5351 307.5
[M+H-H2O]+ 1091.5692 289.4
[M+HCOO]- 1153.5701 320.4
[M+CH3COO]- 1167.5858 322.2
[M+Na-2H]- 1129.5466 347.6
[M]+ 1108.5714 339.7
[M]- 1108.5724 339.7
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

patents stripe