CID 6476504

[[butyl(methyl)amino]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H58N4O11
SMILES
CCCCN(C)C1=NC2=C(N1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C43H58N4O11/c1-12-13-18-47(10)42-45-31-28-29-36(51)25(7)39-30(28)40(53)43(9,58-39)56-19-17-27(55-11)22(4)38(57-26(8)48)24(6)35(50)23(5)34(49)20(2)15-14-16-21(3)41(54)44-33(37(29)52)32(31)46-42/h14-17,19-20,22-24,27,34-35,38,49-52H,12-13,18H2,1-11H3,(H,44,54)(H,45,46)/b15-14+,19-17+,21-16-/t20-,22+,23+,24+,27-,34-,35+,38+,43-/m0/s1
InChIKey
FSENEWWCATXTCE-HERYHBOBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[butyl(methyl)amino]-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.4102 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.41748 273.7
[M+Na]+ 829.39942 281.4
[M-H]- 805.40292 270.6
[M+NH4]+ 824.44402 275.4
[M+K]+ 845.37336 267.7
[M+H-H2O]+ 789.40746 254.6
[M+HCOO]- 851.40840 276.3
[M+CH3COO]- 865.42405 279.2
[M+Na-2H]- 827.38487 281.5
[M]+ 806.40965 291.4
[M]- 806.41075 291.4
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.