CID 135459683

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-1,2,4-triazol-4-yliminomethyl][?]yl] acetate

Structural Information

Molecular Formula
C40H49N5O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)O)/C=N/N5C=NN=C5)/C
InChI
InChI=1S/C40H49N5O12/c1-18-11-10-12-19(2)39(53)44-30-25(15-43-45-16-41-42-17-45)34(50)27-28(35(30)51)33(49)23(6)37-29(27)38(52)40(8,57-37)55-14-13-26(54-9)20(3)36(56-24(7)46)22(5)32(48)21(4)31(18)47/h10-18,20-22,26,31-32,36,47-51H,1-9H3,(H,44,53)/b11-10+,14-13+,19-12-,43-15+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
GJIWSWVHDDAKKQ-NASGXIAGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-1,2,4-triazol-4-yliminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

791.33777 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.34505 266.5
[M+Na]+ 814.32699 273.3
[M-H]- 790.33049 260.8
[M+NH4]+ 809.37159 267.0
[M+K]+ 830.30093 259.8
[M+H-H2O]+ 774.33503 251.2
[M+HCOO]- 836.33597 268.1
[M+CH3COO]- 850.35162 270.8
[M+Na-2H]- 812.31244 262.6
[M]+ 791.33722 278.9
[M]- 791.33832 278.9
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.