CID 135483877

Nsc165182

Structural Information

Molecular Formula
C39H50N6O14
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(\N)/N[N+](=O)[O-])/C
InChI
InChI=1S/C39H50N6O14/c1-16-11-10-12-17(2)37(53)42-28-23(15-41-43-38(40)44-45(54)55)32(50)25-26(33(28)51)31(49)21(6)35-27(25)36(52)39(8,59-35)57-14-13-24(56-9)18(3)34(58-22(7)46)20(5)30(48)19(4)29(16)47/h10-16,18-20,24,29-30,34,47-51H,1-9H3,(H,42,53)(H3,40,43,44)/b11-10+,14-13+,17-12-,41-15+/t16-,18+,19+,20+,24-,29-,30+,34+,39-/m0/s1
InChIKey
XZUJUQYPGXAKFF-AFJKNNHDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-[amino(nitramido)methylidene]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

826.3385 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.34578 263.7
[M+Na]+ 849.32772 267.9
[M-H]- 825.33122 261.1
[M+NH4]+ 844.37232 265.6
[M+K]+ 865.30166 259.3
[M+H-H2O]+ 809.33576 250.6
[M+HCOO]- 871.33670 266.7
[M+CH3COO]- 885.35235 269.4
[M+Na-2H]- 847.31317 281.6
[M]+ 826.33795 289.1
[M]- 826.33905 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.