CID 135459695

Chembl3246534

Structural Information

Molecular Formula
C50H62FN5O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)CN5CCN(CC5)C6=CC=C(C=C6)F)/C
InChI
InChI=1S/C50H62FN5O13/c1-25-11-10-12-26(2)49(65)53-40-34(23-52-54-36(58)24-55-18-20-56(21-19-55)33-15-13-32(51)14-16-33)44(62)37-38(45(40)63)43(61)30(6)47-39(37)48(64)50(8,69-47)67-22-17-35(66-9)27(3)46(68-31(7)57)29(5)42(60)28(4)41(25)59/h10-17,22-23,25,27-29,35,41-42,46,59-63H,18-21,24H2,1-9H3,(H,53,65)(H,54,58)/b11-10+,22-17+,26-12-,52-23+/t25-,27+,28+,29+,35-,41-,42+,46+,50-/m0/s1
InChIKey
OIWWWKURGVEDOV-JQERTPCMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

959.4328 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.44008 293.4
[M+Na]+ 982.42202 299.4
[M-H]- 958.42552 288.4
[M+NH4]+ 977.46662 293.9
[M+K]+ 998.39596 284.4
[M+H-H2O]+ 942.43006 277.1
[M+HCOO]- 1004.4310 294.5
[M+CH3COO]- 1018.4467 296.5
[M+Na-2H]- 980.40747 297.5
[M]+ 959.43225 309.4
[M]- 959.43335 309.4
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.