CID 6476505

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

Structural Information

Molecular Formula
C44H60N4O11
SMILES
CCCN(CCC)C1=NC2=C(N1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H60N4O11/c1-12-18-48(19-13-2)43-46-32-29-30-37(52)26(8)40-31(29)41(54)44(10,59-40)57-20-17-28(56-11)23(5)39(58-27(9)49)25(7)36(51)24(6)35(50)21(3)15-14-16-22(4)42(55)45-34(38(30)53)33(32)47-43/h14-17,20-21,23-25,28,35-36,39,50-53H,12-13,18-19H2,1-11H3,(H,45,55)(H,46,47)/b15-14+,20-17+,22-16-/t21-,23+,24+,25+,28-,35-,36+,39+,44-/m0/s1
InChIKey
QOPGZOVPAUXHPS-HEADWCDYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(dipropylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

820.42584 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.433116 276.2
[M+Na]+ 843.415058 284.0
[M-H]- 819.418564 273.2
[M+NH4]+ 838.459663 277.9
[M+K]+ 859.388998 270.2
[M+H-H2O]+ 803.423100 257.1
[M+HCOO]- 865.424041 278.8
[M+CH3COO]- 879.439691 281.7
[M+Na-2H]- 841.400506 284.2
[M]+ 820.42529142 294.0
[M]- 820.42638858 294.0
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.