CID 135483773

Fce 22250

Structural Information

Molecular Formula
C44H58N4O12
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/N=C/N5CCCCC5)/C
InChI
InChI=1S/C44H58N4O12/c1-22-14-13-15-23(2)43(56)47-34-29(20-45-46-21-48-17-11-10-12-18-48)38(53)31-32(39(34)54)37(52)27(6)41-33(31)42(55)44(8,60-41)58-19-16-30(57-9)24(3)40(59-28(7)49)26(5)36(51)25(4)35(22)50/h13-16,19-22,24-26,30,35-36,40,50-54H,10-12,17-18H2,1-9H3,(H,47,56)/b14-13+,19-16+,23-15-,45-20+,46-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
JEGGQYICWGMXOZ-YNTMCLQCSA-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-[(E)-[(E)-piperidin-1-ylmethylidenehydrazinylidene]methyl]-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

8
References

0
Patents

834.40515 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.41243 280.8
[M+Na]+ 857.39437 285.8
[M-H]- 833.39787 275.3
[M+NH4]+ 852.43897 280.9
[M+K]+ 873.36831 272.8
[M+H-H2O]+ 817.40241 265.2
[M+HCOO]- 879.40335 281.8
[M+CH3COO]- 893.41900 284.2
[M+Na-2H]- 855.37982 284.9
[M]+ 834.40460 292.8
[M]- 834.40570 292.8
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.