CID 135483852

[[(e)-azacycloundec-1-yliminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H67N3O12
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/N5CCCCCCCCCC5)/C
InChI
InChI=1S/C48H67N3O12/c1-26-19-18-20-27(2)47(59)50-38-33(25-49-51-22-16-14-12-10-11-13-15-17-23-51)42(56)35-36(43(38)57)41(55)31(6)45-37(35)46(58)48(8,63-45)61-24-21-34(60-9)28(3)44(62-32(7)52)30(5)40(54)29(4)39(26)53/h18-21,24-26,28-30,34,39-40,44,53-57H,10-17,22-23H2,1-9H3,(H,50,59)/b19-18+,24-21+,27-20-,49-25+/t26-,28+,29+,30+,34-,39-,40+,44+,48-/m0/s1
InChIKey
FULDEEHDFUUTQZ-SIVDSDRNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-azacycloundec-1-yliminomethyl]-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

877.4725 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.47978 298.0
[M+Na]+ 900.46172 304.8
[M-H]- 876.46522 292.7
[M+NH4]+ 895.50632 297.8
[M+K]+ 916.43566 286.2
[M+H-H2O]+ 860.46976 277.7
[M+HCOO]- 922.47070 298.4
[M+CH3COO]- 936.48635 300.4
[M+Na-2H]- 898.44717 299.2
[M]+ 877.47195 308.3
[M]- 877.47305 308.3
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.