CID 6444749

Nsc143426

Structural Information

Molecular Formula
C47H66N2O13
SMILES
CCCCN(CCCC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C47H66N2O13/c1-12-14-20-49(21-15-13-2)35(51)24-59-34-23-32-42(55)37-36(34)38-44(30(8)41(37)54)62-47(10,45(38)56)60-22-19-33(58-11)27(5)43(61-31(9)50)29(7)40(53)28(6)39(52)25(3)17-16-18-26(4)46(57)48-32/h16-19,22-23,25,27-29,33,39-40,43,52-55H,12-15,20-21,24H2,1-11H3,(H,48,57)/b17-16+,22-19+,26-18+
InChIKey
UZPOFLGUNDETLZ-XLWUJXPCSA-N
Compound name
[(9E,19E,21E)-27-[2-(dibutylamino)-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

866.4565 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 283.4
[M+Na]+ 889.44572 289.0
[M-H]- 865.44922 280.8
[M+NH4]+ 884.49032 284.4
[M+K]+ 905.41966 274.5
[M+H-H2O]+ 849.45376 268.7
[M+HCOO]- 911.45470 285.3
[M+CH3COO]- 925.47035 287.7
[M+Na-2H]- 887.43117 289.5
[M]+ 866.45595 297.8
[M]- 866.45705 297.8
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.