CID 135511307

[[(e)-(carbamoylhydrazono)methyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C39H50N4O13
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/NC(=O)N)/C
InChI
InChI=1S/C39H50N4O13/c1-16-11-10-12-17(2)37(51)42-28-23(15-41-43-38(40)52)32(48)25-26(33(28)49)31(47)21(6)35-27(25)36(50)39(8,56-35)54-14-13-24(53-9)18(3)34(55-22(7)44)20(5)30(46)19(4)29(16)45/h10-16,18-20,24,29-30,34,45-49H,1-9H3,(H,42,51)(H3,40,43,52)/b11-10+,14-13+,17-12-,41-15+/t16-,18+,19+,20+,24-,29-,30+,34+,39-/m0/s1
InChIKey
IRJAGTTWNYGTJG-AFJKNNHDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(carbamoylhydrazinylidene)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

1
References

0
Patents

782.33746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.34474 265.5
[M+Na]+ 805.32668 270.5
[M-H]- 781.33018 261.6
[M+NH4]+ 800.37128 266.4
[M+K]+ 821.30062 259.7
[M+H-H2O]+ 765.33472 251.3
[M+HCOO]- 827.33566 267.6
[M+CH3COO]- 841.35131 270.3
[M+Na-2H]- 803.31213 274.0
[M]+ 782.33691 279.9
[M]- 782.33801 279.9
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.