CID 135511306

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-4-pyridyliminomethyl][?]yl] acetate

Structural Information

Molecular Formula
C43H51N3O12
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=NC5=CC=NC=C5)/C
InChI
InChI=1S/C43H51N3O12/c1-20-11-10-12-21(2)42(54)46-33-28(19-45-27-13-16-44-17-14-27)37(51)30-31(38(33)52)36(50)25(6)40-32(30)41(53)43(8,58-40)56-18-15-29(55-9)22(3)39(57-26(7)47)24(5)35(49)23(4)34(20)48/h10-20,22-24,29,34-35,39,48-52H,1-9H3,(H,46,54)/b11-10+,18-15+,21-12-,45-19?/t20-,22+,23+,24+,29-,34-,35+,39+,43-/m0/s1
InChIKey
CNDOXFNRJFLTFG-ZYRYSZKISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(pyridin-4-yliminomethyl)-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

801.3473 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.35458 273.1
[M+Na]+ 824.33652 279.9
[M-H]- 800.34002 268.9
[M+NH4]+ 819.38112 274.1
[M+K]+ 840.31046 265.2
[M+H-H2O]+ 784.34456 257.9
[M+HCOO]- 846.34550 275.2
[M+CH3COO]- 860.36115 277.7
[M+Na-2H]- 822.32197 275.9
[M]+ 801.34675 287.6
[M]- 801.34785 287.6
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.