CID 6476506

[(diisopropylamino)-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C44H60N4O11
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)N(C(C)C)C(C)C)O)/C
InChI
InChI=1S/C44H60N4O11/c1-19(2)48(20(3)4)43-46-32-29-30-37(52)26(10)40-31(29)41(54)44(12,59-40)57-18-17-28(56-13)23(7)39(58-27(11)49)25(9)36(51)24(8)35(50)21(5)15-14-16-22(6)42(55)45-34(38(30)53)33(32)47-43/h14-21,23-25,28,35-36,39,50-53H,1-13H3,(H,45,55)(H,46,47)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,28-,35-,36+,39+,44-/m0/s1
InChIKey
VKMRECKUXPFHDJ-FHSDUSGLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[di(propan-2-yl)amino]-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

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.433116 276.1
[M+Na]+ 843.415058 283.7
[M-H]- 819.418564 274.8
[M+NH4]+ 838.459663 278.4
[M+K]+ 859.388998 269.5
[M+H-H2O]+ 803.423100 256.6
[M+HCOO]- 865.424041 279.2
[M+CH3COO]- 879.439691 282.0
[M+Na-2H]- 841.400506 285.9
[M]+ 820.42529142 298.2
[M]- 820.42638858 298.2
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.