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]+ 837.428076 281.6
[M+Na]+ 859.410018 286.9
[M-H]- 835.413524 275.0
[M+NH4]+ 854.454623 281.3
[M+K]+ 875.383958 272.1
[M+H-H2O]+ 819.418060 266.2
[M+HCOO]- 881.419001 282.2
[M+CH3COO]- 895.434651 284.6
[M+Na-2H]- 857.395466 282.6
[M]+ 836.42025142 292.1
[M]- 836.42134858 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.