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 281.6
[M+Na]+ 859.41002 286.9
[M-H]- 835.41352 275.0
[M+NH4]+ 854.45462 281.3
[M+K]+ 875.38396 272.1
[M+H-H2O]+ 819.41806 266.2
[M+HCOO]- 881.41900 282.2
[M+CH3COO]- 895.43465 284.6
[M+Na-2H]- 857.39547 282.6
[M]+ 836.42025 292.1
[M]- 836.42135 292.1
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.