CID 6476625

[pentahydroxy-methoxy-heptamethyl-[(e)-(5-methyl-2-thienyl)methyleneamino]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H52N2O12S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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(=C2N=CC5=CC=C(S5)C)O)O)/C
InChI
InChI=1S/C43H52N2O12S/c1-19-12-11-13-20(2)42(53)45-33-32(44-18-27-15-14-21(3)58-27)37(50)29-30(38(33)51)36(49)25(7)40-31(29)41(52)43(9,57-40)55-17-16-28(54-10)22(4)39(56-26(8)46)24(6)35(48)23(5)34(19)47/h11-19,22-24,28,34-35,39,47-51H,1-10H3,(H,45,53)/b12-11+,17-16+,20-13-,44-18?/t19-,22+,23+,24+,28-,34-,35+,39+,43-/m0/s1
InChIKey
INNPSUXGVMUIJW-IQCGAAGJSA-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-26-[(5-methylthiophen-2-yl)methylideneamino]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.3241 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.33138 269.8
[M+Na]+ 843.31332 279.2
[M-H]- 819.31682 269.0
[M+NH4]+ 838.35792 272.8
[M+K]+ 859.28726 267.0
[M+H-H2O]+ 803.32136 256.6
[M+HCOO]- 865.32230 273.9
[M+CH3COO]- 879.33795 276.4
[M+Na-2H]- 841.29877 273.5
[M]+ 820.32355 288.6
[M]- 820.32465 288.6
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.