CID 6476445

[pentahydroxy-(hydroxymethyl)-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C38H49NO13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)CO)/C
InChI
InChI=1S/C38H49NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-14,16,18-20,24,29-30,34,40,42-46H,15H2,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
DESXFHYHUNKQJQ-UPZFVJMDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-(hydroxymethyl)-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

727.3204 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.32768 264.4
[M+Na]+ 750.30962 270.6
[M-H]- 726.31312 260.4
[M+NH4]+ 745.35422 265.2
[M+K]+ 766.28356 257.3
[M+H-H2O]+ 710.31766 250.9
[M+HCOO]- 772.31860 266.5
[M+CH3COO]- 786.33425 269.4
[M+Na-2H]- 748.29507 267.5
[M]+ 727.31985 274.3
[M]- 727.32095 274.3
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.