CID 6444787

Nsc143429

Structural Information

Molecular Formula
C46H62N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N(C)C5CCCCC5)\C
InChI
InChI=1S/C46H62N2O13/c1-23-15-14-16-24(2)45(56)47-31-21-33(58-22-34(50)48(9)30-17-12-11-13-18-30)35-36(41(31)54)40(53)28(6)43-37(35)44(55)46(8,61-43)59-20-19-32(57-10)25(3)42(60-29(7)49)27(5)39(52)26(4)38(23)51/h14-16,19-21,23,25-27,30,32,38-39,42,51-54H,11-13,17-18,22H2,1-10H3,(H,47,56)/b15-14+,20-19+,24-16+
InChIKey
ITUATFDDQAOTIE-UOJVNPIJSA-N
Compound name
[(9E,19E,21E)-27-[2-[cyclohexyl(methyl)amino]-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

850.4252 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.43248 286.3
[M+Na]+ 873.41442 291.4
[M-H]- 849.41792 283.3
[M+NH4]+ 868.45902 287.0
[M+K]+ 889.38836 277.9
[M+H-H2O]+ 833.42246 270.5
[M+HCOO]- 895.42340 287.9
[M+CH3COO]- 909.43905 290.2
[M+Na-2H]- 871.39987 291.8
[M]+ 850.42465 300.5
[M]- 850.42575 300.5
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.