CID 11979692

[[4-[(2,4-dinitrophenyl)hydrazono]-1-piperidyl]-trihydroxy-methoxy-heptamethyl-tetraoxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H56N6O16
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)N5CCC(=NNC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])CC5)/C
InChI
InChI=1S/C48H56N6O16/c1-22-11-10-12-23(2)47(62)49-37-38(52-18-15-29(16-19-52)50-51-31-14-13-30(53(63)64)21-32(31)54(65)66)43(60)34-35(42(37)59)41(58)27(6)45-36(34)46(61)48(8,70-45)68-20-17-33(67-9)24(3)44(69-28(7)55)26(5)40(57)25(4)39(22)56/h10-14,17,20-22,24-26,33,39-40,44,51,56-58H,15-16,18-19H2,1-9H3,(H,49,62)/b11-10+,20-17+,23-12-/t22-,24+,25+,26+,33-,39-,40+,44+,48-/m0/s1
InChIKey
PCHVWDOPMXEEKG-PUAFAADCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[4-[(2,4-dinitrophenyl)hydrazinylidene]piperidin-1-yl]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-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

0
References

0
Patents

972.3753 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.38258 281.0
[M+Na]+ 995.36452 286.3
[M-H]- 971.36802 279.8
[M+NH4]+ 990.40912 283.9
[M+K]+ 1011.3385 275.0
[M+H-H2O]+ 955.37256 268.8
[M+HCOO]- 1017.3735 284.7
[M+CH3COO]- 1031.3892 286.9
[M+Na-2H]- 993.34997 301.9
[M]+ 972.37475 314.8
[M]- 972.37585 314.8
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.