CID 6476502

[trihydroxy-methoxy-heptamethyl-tetraoxo-[(e)-1-piperidylmethyleneamino][?]yl] acetate

Structural Information

Molecular Formula
C43H55N3O12
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)N=CN5CCCCC5)/C
InChI
InChI=1S/C43H55N3O12/c1-21-14-13-15-22(2)42(54)45-33-32(44-20-46-17-11-10-12-18-46)37(51)29-30(38(33)52)36(50)26(6)40-31(29)41(53)43(8,58-40)56-19-16-28(55-9)23(3)39(57-27(7)47)25(5)35(49)24(4)34(21)48/h13-16,19-21,23-25,28,34-35,39,48-50H,10-12,17-18H2,1-9H3,(H,45,54)/b14-13+,19-16+,22-15-,44-20?/t21-,23+,24+,25+,28-,34-,35+,39+,43-/m0/s1
InChIKey
DEGBBDNSLBJQBN-CQKDMFQQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-(piperidin-1-ylmethylideneamino)-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

1
References

0
Patents

805.3786 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.38588 281.4
[M+Na]+ 828.36782 286.2
[M-H]- 804.37132 276.0
[M+NH4]+ 823.41242 281.2
[M+K]+ 844.34176 272.1
[M+H-H2O]+ 788.37586 266.0
[M+HCOO]- 850.37680 282.2
[M+CH3COO]- 864.39245 284.7
[M+Na-2H]- 826.35327 283.4
[M]+ 805.37805 291.3
[M]- 805.37915 291.3
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.