CID 135459669

(1e)-1-(pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl)iminoguanidine

Structural Information

Molecular Formula
C36H47N5O10
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)O)C)OC)C)C)O)N=NC(=N)N)/C
InChI
InChI=1S/C36H47N5O10/c1-15-10-9-11-16(2)34(48)39-22-14-21(40-41-35(37)38)24-25(31(22)46)30(45)20(6)32-26(24)33(47)36(7,51-32)50-13-12-23(49-8)17(3)28(43)19(5)29(44)18(4)27(15)42/h9-15,17-19,23,27-29,42-46H,1-8H3,(H3,37,38)(H,39,48)/b10-9+,13-12+,16-11-,41-40?/t15-,17+,18+,19-,23-,27-,28+,29+,36-/m0/s1
InChIKey
HWDGGPSFKNRENH-OIMUEKMGSA-N
Compound name
1-[[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,29-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-27-yl]imino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.3323 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.33958 257.4
[M+Na]+ 732.32152 262.6
[M-H]- 708.32502 252.8
[M+NH4]+ 727.36612 258.3
[M+K]+ 748.29546 253.4
[M+H-H2O]+ 692.32956 243.0
[M+HCOO]- 754.33050 259.7
[M+CH3COO]- 768.34615 262.6
[M+Na-2H]- 730.30697 266.8
[M]+ 709.33175 273.0
[M]- 709.33285 273.0
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.