CID 6476518

9,4-(epoxy[1,11,13]pentadecatrienoimino)-3h-furo[2',3':7,8]naphtho[1,2-d]imidazole-10,26(9h)-dione, 16-(acetyloxy)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-2-(4-morpholinyl)-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C42H54N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(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]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2NC(=N5)N6CCOCC6)O)/C
InChI
InChI=1S/C42H54N4O12/c1-19-11-10-12-20(2)40(53)43-32-31-30(44-41(45-31)46-14-17-55-18-15-46)27-28(36(32)51)35(50)24(6)38-29(27)39(52)42(8,58-38)56-16-13-26(54-9)21(3)37(57-25(7)47)23(5)34(49)22(4)33(19)48/h10-13,16,19,21-23,26,33-34,37,48-51H,14-15,17-18H2,1-9H3,(H,43,53)(H,44,45)/b11-10+,16-13+,20-12-/t19-,21+,22+,23+,26-,33-,34+,37+,42-/m0/s1
InChIKey
SCKCDQQXFWEUSV-VBPKOUOFSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-morpholin-4-yl-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.37384 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.38112 261.7
[M+Na]+ 829.36306 268.1
[M-H]- 805.36656 255.9
[M+NH4]+ 824.40766 262.2
[M+K]+ 845.33700 255.6
[M+H-H2O]+ 789.37110 244.2
[M+HCOO]- 851.37204 263.5
[M+CH3COO]- 865.38769 266.7
[M+Na-2H]- 827.34851 265.9
[M]+ 806.37329 274.8
[M]- 806.37439 274.8
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.