CID 155293372

Ns00073785

Structural Information

Molecular Formula
C44H64N4O13
SMILES
C[C@@H]1CCC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)CO)OC)OC)O)O)C)OC
InChI
InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10?,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1
InChIKey
VMTDLKOWOZYTPX-ZMTLJDJVSA-N
Compound name
(10S,11R,14S,16S,20S,21R)-14,16-dihydroxy-20-[(E,2S,3S,7R,8R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.44696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.45424 271.7
[M+Na]+ 879.43618 274.2
[M-H]- 855.43968 271.0
[M+NH4]+ 874.48078 272.8
[M+K]+ 895.41012 268.4
[M+H-H2O]+ 839.44422 251.7
[M+HCOO]- 901.44516 273.5
[M+CH3COO]- 915.46081 276.4
[M+Na-2H]- 877.42163 278.1
[M]+ 856.44641 290.6
[M]- 856.44751 290.6
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.