CID 135483842

Af 012

Structural Information

Molecular Formula
C43H58N2O13
SMILES
CCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=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)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C43H58N2O13/c1-11-12-13-18-56-44-20-28-33-38(51)31-30(37(28)50)32-40(26(7)36(31)49)58-43(9,41(32)52)55-19-17-29(54-10)23(4)39(57-27(8)46)25(6)35(48)24(5)34(47)21(2)15-14-16-22(3)42(53)45-33/h14-17,19-21,23-25,29,34-35,39,47-51H,11-13,18H2,1-10H3,(H,45,53)/b15-14+,19-17+,22-16-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
NZLFPVCWUJGSPW-NOEQEEAKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-pentoxyiminomethyl]-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

810.39386 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.40114 280.2
[M+Na]+ 833.38308 285.5
[M+NH4]+ 828.42768 282.7
[M+K]+ 849.35702 289.3
[M-H]- 809.38658 279.8
[M+Na-2H]- 831.36853 285.8
[M]+ 810.39331 281.5
[M]- 810.39441 281.5
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.