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 275.8
[M+Na]+ 833.38308 281.6
[M-H]- 809.38658 271.9
[M+NH4]+ 828.42768 276.5
[M+K]+ 849.35702 268.0
[M+H-H2O]+ 793.39112 261.8
[M+HCOO]- 855.39206 277.6
[M+CH3COO]- 869.40771 280.1
[M+Na-2H]- 831.36853 280.6
[M]+ 810.39331 287.0
[M]- 810.39441 287.0
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.