CID 6476496

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-9-(4-morpholinyl)-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
C41H54N2O12
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)N5CCOCC5)/C
InChI
InChI=1S/C41H54N2O12/c1-20-11-10-12-21(2)40(50)42-27-19-28(43-14-17-52-18-15-43)30-31(36(27)48)35(47)25(6)38-32(30)39(49)41(8,55-38)53-16-13-29(51-9)22(3)37(54-26(7)44)24(5)34(46)23(4)33(20)45/h10-13,16,19-20,22-24,29,33-34,37,45-48H,14-15,17-18H2,1-9H3,(H,42,50)/b11-10+,16-13+,21-12-/t20-,22+,23+,24+,29-,33-,34+,37+,41-/m0/s1
InChIKey
BKUOIGATNDFRKY-DVKCIXOXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-morpholin-4-yl-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

766.3677 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.37498 264.5
[M+Na]+ 789.35692 269.6
[M-H]- 765.36042 259.1
[M+NH4]+ 784.40152 264.7
[M+K]+ 805.33086 256.7
[M+H-H2O]+ 749.36496 251.2
[M+HCOO]- 811.36590 266.1
[M+CH3COO]- 825.38155 268.9
[M+Na-2H]- 787.34237 267.0
[M]+ 766.36715 274.7
[M]- 766.36825 274.7
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.