CID 135459696

Chembl3246535

Structural Information

Molecular Formula
C50H62ClN5O13
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)Cl)/C
InChI
InChI=1S/C50H62ClN5O13/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
ZRKXDJVIRCCIJT-JQERTPCMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-chlorophenyl)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

975.40326 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.41054 280.8
[M+Na]+ 998.39248 287.2
[M-H]- 974.39598 276.0
[M+NH4]+ 993.43708 281.6
[M+K]+ 1014.3664 272.3
[M+H-H2O]+ 958.40052 265.1
[M+HCOO]- 1020.4015 282.5
[M+CH3COO]- 1034.4171 284.8
[M+Na-2H]- 996.37793 286.4
[M]+ 975.40271 297.0
[M]- 975.40381 297.0
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.