CID 6445643

Nsc143442

Structural Information

Molecular Formula
C44H58N2O14
SMILES
CC1COCCN1C(=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
InChI
InChI=1S/C44H58N2O14/c1-21-12-11-13-22(2)43(54)45-29-18-31(57-20-32(48)46-15-17-56-19-23(46)3)33-34(39(29)52)38(51)27(7)41-35(33)42(53)44(9,60-41)58-16-14-30(55-10)24(4)40(59-28(8)47)26(6)37(50)25(5)36(21)49/h11-14,16,18,21,23-26,30,36-37,40,49-52H,15,17,19-20H2,1-10H3,(H,45,54)/b12-11+,16-14+,22-13+
InChIKey
SPBJRCNEJJZYFJ-YTISXLFXSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-(3-methylmorpholin-4-yl)-2-oxoethoxy]-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

838.3888 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.39608 281.8
[M+Na]+ 861.37802 287.3
[M+NH4]+ 856.42262 284.3
[M+K]+ 877.35196 292.8
[M-H]- 837.38152 281.6
[M+Na-2H]- 859.36347 288.8
[M]+ 838.38825 283.1
[M]- 838.38935 283.1
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.