CID 6476477

Diethyl 1-[2-(acetoxy-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl)oxyacetyl]pyrrolidine-2,5-dicarboxylate

Structural Information

Molecular Formula
C49H64N2O17
SMILES
CCOC(=O)C1CCC(N1C(=O)COC2=C3C4=C(C(=C2)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)C(=O)OCC
InChI
InChI=1S/C49H64N2O17/c1-12-63-47(60)31-17-18-32(48(61)64-13-2)51(31)35(53)22-65-34-21-30-42(57)37-36(34)38-44(28(8)41(37)56)68-49(10,45(38)58)66-20-19-33(62-11)25(5)43(67-29(9)52)27(7)40(55)26(6)39(54)23(3)15-14-16-24(4)46(59)50-30/h14-16,19-21,23,25-27,31-33,39-40,43,54-57H,12-13,17-18,22H2,1-11H3,(H,50,59)/b15-14+,20-19+,24-16-/t23-,25+,26+,27+,31?,32?,33-,39-,40+,43+,49-/m0/s1
InChIKey
HOFXZIJWVFULDS-LMJLZHCASA-N
Compound name
diethyl 1-[2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]pyrrolidine-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.4205 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.42778 290.1
[M+Na]+ 975.40972 295.2
[M-H]- 951.41322 287.9
[M+NH4]+ 970.45432 290.8
[M+K]+ 991.38366 281.8
[M+H-H2O]+ 935.41776 275.1
[M+HCOO]- 997.41870 291.5
[M+CH3COO]- 1011.4344 293.7
[M+Na-2H]- 973.39517 290.9
[M]+ 952.41995 301.9
[M]- 952.42105 301.9
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.