CID 135483850

Nsc165139

Structural Information

Molecular Formula
C45H53N5O16
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/N(C)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])/C
InChI
InChI=1S/C45H53N5O16/c1-20-12-11-13-21(2)44(58)47-35-28(19-46-48(9)29-15-14-27(49(59)60)18-30(29)50(61)62)39(55)32-33(40(35)56)38(54)25(6)42-34(32)43(57)45(8,66-42)64-17-16-31(63-10)22(3)41(65-26(7)51)24(5)37(53)23(4)36(20)52/h11-20,22-24,31,36-37,41,52-56H,1-10H3,(H,47,58)/b12-11+,17-16+,21-13-,46-19+/t20-,22+,23+,24+,31-,36-,37+,41+,45-/m0/s1
InChIKey
CIJYWHBOEVBJIP-PZZIQCPZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(2,4-dinitrophenyl)-methylhydrazinylidene]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

919.34875 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.35603 271.4
[M+Na]+ 942.33797 277.4
[M-H]- 918.34147 272.1
[M+NH4]+ 937.38257 275.3
[M+K]+ 958.31191 266.5
[M+H-H2O]+ 902.34601 260.0
[M+HCOO]- 964.34695 276.2
[M+CH3COO]- 978.36260 278.6
[M+Na-2H]- 940.32342 294.8
[M]+ 919.34820 308.2
[M]- 919.34930 308.2
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.