CID 6476491

[[benzyl(ethyl)amino]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C46H58N2O11
SMILES
CCN(CC1=CC=CC=C1)C2=C3C4=C(C(=C2)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C46H58N2O11/c1-11-48(23-31-18-13-12-14-19-31)33-22-32-41(53)36-35(33)37-43(29(7)40(36)52)59-46(9,44(37)54)57-21-20-34(56-10)26(4)42(58-30(8)49)28(6)39(51)27(5)38(50)24(2)16-15-17-25(3)45(55)47-32/h12-22,24,26-28,34,38-39,42,50-53H,11,23H2,1-10H3,(H,47,55)/b16-15+,21-20+,25-17-/t24-,26+,27+,28+,34-,38-,39+,42+,46-/m0/s1
InChIKey
TVCODFZXPUHSGW-XYMHKTILSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[benzyl(ethyl)amino]-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

1
References

0
Patents

814.40405 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.41133 279.8
[M+Na]+ 837.39327 286.9
[M-H]- 813.39677 277.6
[M+NH4]+ 832.43787 281.5
[M+K]+ 853.36721 272.5
[M+H-H2O]+ 797.40131 264.3
[M+HCOO]- 859.40225 282.4
[M+CH3COO]- 873.41790 284.8
[M+Na-2H]- 835.37872 285.3
[M]+ 814.40350 297.2
[M]- 814.40460 297.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.