CID 135511293

[pentahydroxy-[(e)-(3-hydroxy-1-piperidyl)iminomethyl]-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H57N3O13
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/N5CCCC(C5)O)/C
InChI
InChI=1S/C43H57N3O13/c1-20-12-10-13-21(2)42(55)45-33-28(18-44-46-16-11-14-27(48)19-46)37(52)30-31(38(33)53)36(51)25(6)40-32(30)41(54)43(8,59-40)57-17-15-29(56-9)22(3)39(58-26(7)47)24(5)35(50)23(4)34(20)49/h10,12-13,15,17-18,20,22-24,27,29,34-35,39,48-53H,11,14,16,19H2,1-9H3,(H,45,55)/b12-10+,17-15+,21-13-,44-18+/t20-,22+,23+,24+,27?,29-,34-,35+,39+,43-/m0/s1
InChIKey
QJBQSSWCRHMRDP-IQFQAVAFSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-(3-hydroxypiperidin-1-yl)iminomethyl]-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

2
References

0
Patents

823.38916 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.39644 279.2
[M+Na]+ 846.37838 284.6
[M-H]- 822.38188 273.7
[M+NH4]+ 841.42298 279.3
[M+K]+ 862.35232 271.2
[M+H-H2O]+ 806.38642 264.3
[M+HCOO]- 868.38736 280.3
[M+CH3COO]- 882.40301 282.8
[M+Na-2H]- 844.36383 282.1
[M]+ 823.38861 289.8
[M]- 823.38971 289.8
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.