CID 6476678

[trihydroxy-methoxy-(4-methoxyimino-1-piperidyl)-heptamethyl-tetraoxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H55N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)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)N5CCC(=NOC)CC5)/C
InChI
InChI=1S/C43H55N3O13/c1-20-12-11-13-21(2)42(54)44-32-33(46-17-14-27(15-18-46)45-56-10)38(52)29-30(37(32)51)36(50)25(6)40-31(29)41(53)43(8,59-40)57-19-16-28(55-9)22(3)39(58-26(7)47)24(5)35(49)23(4)34(20)48/h11-13,16,19-20,22-24,28,34-35,39,48-50H,14-15,17-18H2,1-10H3,(H,44,54)/b12-11+,19-16+,21-13-/t20-,22+,23+,24+,28-,34-,35+,39+,43-/m0/s1
InChIKey
WJBXGZNBAKGOOW-KUCZQSKZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-26-(4-methoxyiminopiperidin-1-yl)-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.3735 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.38078 282.9
[M+Na]+ 844.36272 287.7
[M-H]- 820.36622 277.5
[M+NH4]+ 839.40732 282.7
[M+K]+ 860.33666 273.2
[M+H-H2O]+ 804.37076 267.9
[M+HCOO]- 866.37170 283.7
[M+CH3COO]- 880.38735 286.1
[M+Na-2H]- 842.34817 285.1
[M]+ 821.37295 292.5
[M]- 821.37405 292.5
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.