CID 6444773

17607-33-9

Structural Information

Molecular Formula
C41H54N2O13
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)C)\C
InChI
InChI=1S/C41H54N2O13/c1-19-13-12-14-20(2)40(51)42-26-17-28(53-18-29(45)43(9)10)30-31(36(26)49)35(48)24(6)38-32(30)39(50)41(8,56-38)54-16-15-27(52-11)21(3)37(55-25(7)44)23(5)34(47)22(4)33(19)46/h12-17,19,21-23,27,33-34,37,46-49H,18H2,1-11H3,(H,42,51)/b13-12+,16-15+,20-14+
InChIKey
VRPOMUTWCLUKGH-VATGUWRCSA-N
Compound name
[(9E,19E,21E)-27-[2-(dimethylamino)-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

782.3626 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 271.4
[M+Na]+ 805.35182 276.9
[M-H]- 781.35532 268.7
[M+NH4]+ 800.39642 272.5
[M+K]+ 821.32576 263.0
[M+H-H2O]+ 765.35986 257.0
[M+HCOO]- 827.36080 273.6
[M+CH3COO]- 841.37645 276.3
[M+Na-2H]- 803.33727 277.0
[M]+ 782.36205 285.6
[M]- 782.36315 285.6
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.