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]+ 821.43312 276.1
[M+Na]+ 843.41506 283.7
[M-H]- 819.41856 274.8
[M+NH4]+ 838.45966 278.4
[M+K]+ 859.38900 269.5
[M+H-H2O]+ 803.42310 256.6
[M+HCOO]- 865.42404 279.2
[M+CH3COO]- 879.43969 282.0
[M+Na-2H]- 841.40051 285.9
[M]+ 820.42529 298.2
[M]- 820.42639 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.