CID 6445642

Nsc143439

Structural Information

Molecular Formula
C45H60N2O13
SMILES
CC1CCC(N1C(=O)COC2=C3C4=C(C(=C2)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)C
InChI
InChI=1S/C45H60N2O13/c1-21-13-12-14-22(2)44(55)46-30-19-32(57-20-33(49)47-23(3)15-16-24(47)4)34-35(40(30)53)39(52)28(8)42-36(34)43(54)45(10,60-42)58-18-17-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(21)50/h12-14,17-19,21,23-27,31,37-38,41,50-53H,15-16,20H2,1-11H3,(H,46,55)/b13-12+,18-17+,22-14+
InChIKey
MPPOEEMQNQXUON-ONXBLLSHSA-N
Compound name
[(9E,19E,21E)-27-[2-(2,5-dimethylpyrrolidin-1-yl)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-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

836.40955 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.41683 285.8
[M+Na]+ 859.39877 291.6
[M+NH4]+ 854.44337 288.4
[M+K]+ 875.37271 295.8
[M-H]- 835.40227 285.8
[M+Na-2H]- 857.38422 289.3
[M]+ 836.40900 287.3
[M]- 836.41010 287.3
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.