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 271.0
[M+Na]+ 861.37802 275.9
[M-H]- 837.38152 266.4
[M+NH4]+ 856.42262 271.3
[M+K]+ 877.35196 262.2
[M+H-H2O]+ 821.38606 257.9
[M+HCOO]- 883.38700 272.6
[M+CH3COO]- 897.40265 275.2
[M+Na-2H]- 859.36347 274.5
[M]+ 838.38825 282.2
[M]- 838.38935 282.2
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.