CID 135459693

Chembl3246532

Structural Information

Molecular Formula
C50H62N6O15
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)[N+](=O)[O-])/C
InChI
InChI=1S/C50H62N6O15/c1-25-11-10-12-26(2)49(65)52-40-34(23-51-53-36(58)24-54-18-20-55(21-19-54)32-13-15-33(16-14-32)56(66)67)44(62)37-38(45(40)63)43(61)30(6)47-39(37)48(64)50(8,71-47)69-22-17-35(68-9)27(3)46(70-31(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,52,65)(H,53,58)/b11-10+,22-17+,26-12-,51-23+/t25-,27+,28+,29+,35-,41-,42+,46+,50-/m0/s1
InChIKey
ONRSAQWBULQODI-XOLZQWGXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

986.4273 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.43458 285.6
[M+Na]+ 1009.4165 291.3
[M-H]- 985.42002 282.1
[M+NH4]+ 1004.4611 287.2
[M+K]+ 1025.3905 277.8
[M+H-H2O]+ 969.42456 270.8
[M+HCOO]- 1031.4255 288.0
[M+CH3COO]- 1045.4412 290.1
[M+Na-2H]- 1007.4020 298.0
[M]+ 986.42675 311.5
[M]- 986.42785 311.5
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.