CID 6476485

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-(dimethylamino)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C39H52N2O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)N(C)C)/C
InChI
InChI=1S/C39H52N2O11/c1-18-13-12-14-19(2)38(48)40-25-17-26(41(9)10)28-29(34(25)46)33(45)23(6)36-30(28)37(47)39(8,52-36)50-16-15-27(49-11)20(3)35(51-24(7)42)22(5)32(44)21(4)31(18)43/h12-18,20-22,27,31-32,35,43-46H,1-11H3,(H,40,48)/b13-12+,16-15+,19-14-/t18-,20+,21+,22+,27-,31-,32+,35+,39-/m0/s1
InChIKey
ZJOZHSYBHBHTCE-LYBOSTHWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(dimethylamino)-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

724.3571 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.36438 267.4
[M+Na]+ 747.34632 273.4
[M-H]- 723.34982 264.2
[M+NH4]+ 742.39092 268.5
[M+K]+ 763.32026 259.9
[M+H-H2O]+ 707.35436 253.1
[M+HCOO]- 769.35530 269.8
[M+CH3COO]- 783.37095 272.5
[M+Na-2H]- 745.33177 272.5
[M]+ 724.35655 281.2
[M]- 724.35765 281.2
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.