CID 136184282

Nsc 143482

Structural Information

Molecular Formula
C44H60N4O12
SMILES
CCN1CCN(CC1)N=CC2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](/C=C/C=C(/C(=O)N3)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N4O12/c1-11-47-16-18-48(19-17-47)45-21-29-34-39(54)32-31(38(29)53)33-41(27(7)37(32)52)60-44(9,42(33)55)58-20-15-30(57-10)24(4)40(59-28(8)49)26(6)36(51)25(5)35(50)22(2)13-12-14-23(3)43(56)46-34/h12-15,20-22,24-26,30,35-36,40,50-54H,11,16-19H2,1-10H3,(H,46,56)/b13-12+,20-15+,23-14+,45-21?/t22-,24+,25-,26+,30+,35-,36+,40+,44+/m1/s1
InChIKey
NGHVQFMRUPZGJA-MMLLLLNASA-N
Compound name
[(7S,9E,11S,12S,13R,14S,15S,16R,17R,18R,19E,21E)-26-[(4-ethylpiperazin-1-yl)iminomethyl]-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

0
References

0
Patents

836.4208 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42808 282.9
[M+Na]+ 859.41002 288.6
[M+NH4]+ 854.45462 285.7
[M+K]+ 875.38396 293.0
[M-H]- 835.41352 282.9
[M+Na-2H]- 857.39547 288.5
[M]+ 836.42025 284.5
[M]- 836.42135 284.5
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.