CID 135483937

36540-61-1

Structural Information

Molecular Formula
C44H51N5O16
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/NC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])/C
InChI
InChI=1S/C44H51N5O16/c1-19-11-10-12-20(2)43(57)46-34-27(18-45-47-28-14-13-26(48(58)59)17-29(28)49(60)61)38(54)31-32(39(34)55)37(53)24(6)41-33(31)42(56)44(8,65-41)63-16-15-30(62-9)21(3)40(64-25(7)50)23(5)36(52)22(4)35(19)51/h10-19,21-23,30,35-36,40,47,51-55H,1-9H3,(H,46,57)/b11-10+,16-15+,20-12-,45-18+/t19-,21+,22+,23+,30-,35-,36+,40+,44-/m0/s1
InChIKey
LMOXLBKHYDMUGS-SAJHTCRYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-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-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.33307 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.34035 269.2
[M+Na]+ 928.32229 275.3
[M-H]- 904.32579 269.3
[M+NH4]+ 923.36689 272.9
[M+K]+ 944.29623 265.1
[M+H-H2O]+ 888.33033 258.0
[M+HCOO]- 950.33127 273.9
[M+CH3COO]- 964.34692 276.4
[M+Na-2H]- 926.30774 292.0
[M]+ 905.33252 304.5
[M]- 905.33362 304.5
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.