CID 6476486

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-(diethylamino)-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
C41H56N2O11
SMILES
CCN(CC)C1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C41H56N2O11/c1-12-43(13-2)28-19-27-36(48)31-30(28)32-38(25(8)35(31)47)54-41(10,39(32)49)52-18-17-29(51-11)22(5)37(53-26(9)44)24(7)34(46)23(6)33(45)20(3)15-14-16-21(4)40(50)42-27/h14-20,22-24,29,33-34,37,45-48H,12-13H2,1-11H3,(H,42,50)/b15-14+,18-17+,21-16-/t20-,22+,23+,24+,29-,33-,34+,37+,41-/m0/s1
InChIKey
HLBPPNGKAIAROX-RWXUHUHWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(diethylamino)-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

752.3884 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.39568 271.4
[M+Na]+ 775.37762 277.5
[M-H]- 751.38112 268.3
[M+NH4]+ 770.42222 272.5
[M+K]+ 791.35156 263.8
[M+H-H2O]+ 735.38566 257.0
[M+HCOO]- 797.38660 273.7
[M+CH3COO]- 811.40225 276.3
[M+Na-2H]- 773.36307 276.7
[M]+ 752.38785 285.3
[M]- 752.38895 285.3
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.