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
2
Annotation Hits

8
References

2
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

patents stripe