CID 9575740

(1-ethylpropyl-trihydroxy-methoxy-heptamethyl-trioxo-[?]yl) acetate

Structural Information

Molecular Formula
C43H55N3O11
SMILES
CCC(CC)C1=NC2=C(N1)C3=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@@]4(C(=O)C5=C(O4)C(=C(C(=C52)C3=O)O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C
InChI
InChI=1S/C43H55N3O11/c1-12-26(13-2)41-44-31-28-29-36(50)24(8)39-30(28)40(52)43(10,57-39)55-18-17-27(54-11)21(5)38(56-25(9)47)23(7)35(49)22(6)34(48)19(3)15-14-16-20(4)42(53)46-33(37(29)51)32(31)45-41/h14-19,21-23,26-27,34-35,38,48-50H,12-13H2,1-11H3,(H,44,45)/b15-14+,18-17+,20-16-,46-33?/t19-,21+,22+,23+,27-,34-,35+,38+,43-/m0/s1
InChIKey
DHPIJNMOPLKUCK-LABSQMKCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-28-pentan-3-yl-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,24,26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.38367 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.39095 276.9
[M+Na]+ 812.37289 283.6
[M-H]- 788.37639 273.0
[M+NH4]+ 807.41749 277.7
[M+K]+ 828.34683 269.7
[M+H-H2O]+ 772.38093 262.3
[M+HCOO]- 834.38187 278.7
[M+CH3COO]- 848.39752 281.2
[M+Na-2H]- 810.35834 274.3
[M]+ 789.38312 289.1
[M]- 789.38422 289.1
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.