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]+ 821.43312 276.2
[M+Na]+ 843.41506 284.0
[M-H]- 819.41856 273.2
[M+NH4]+ 838.45966 277.9
[M+K]+ 859.38900 270.2
[M+H-H2O]+ 803.42310 257.1
[M+HCOO]- 865.42404 278.8
[M+CH3COO]- 879.43969 281.7
[M+Na-2H]- 841.40051 284.2
[M]+ 820.42529 294.0
[M]- 820.42639 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.