CID 6476624

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-2-thienylmethyleneamino][?]yl] acetate

Structural Information

Molecular Formula
C42H50N2O12S
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=CS5)O)O)/C
InChI
InChI=1S/C42H50N2O12S/c1-19-12-10-13-20(2)41(52)44-32-31(43-18-26-14-11-17-57-26)36(49)28-29(37(32)50)35(48)24(6)39-30(28)40(51)42(8,56-39)54-16-15-27(53-9)21(3)38(55-25(7)45)23(5)34(47)22(4)33(19)46/h10-19,21-23,27,33-34,38,46-50H,1-9H3,(H,44,52)/b12-10+,16-15+,20-13-,43-18?/t19-,21+,22+,23+,27-,33-,34+,38+,42-/m0/s1
InChIKey
UNFJUBIRMWULJC-GIYSJFCUSA-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-6,23-dioxo-26-(thiophen-2-ylmethylideneamino)-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

806.3085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.31578 267.4
[M+Na]+ 829.29772 276.5
[M-H]- 805.30122 266.4
[M+NH4]+ 824.34232 270.2
[M+K]+ 845.27166 264.7
[M+H-H2O]+ 789.30576 253.9
[M+HCOO]- 851.30670 271.4
[M+CH3COO]- 865.32235 274.0
[M+Na-2H]- 827.28317 270.6
[M]+ 806.30795 285.8
[M]- 806.30905 285.8
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.