CID 6476681

[trihydroxy-methoxy-heptamethyl-tetraoxo-[4-(p-tolylsulfonylhydrazono)-1-piperidyl][?]yl] acetate

Structural Information

Molecular Formula
C49H60N4O14S
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(=NNS(=O)(=O)C6=CC=C(C=C6)C)CC5)/C
InChI
InChI=1S/C49H60N4O14S/c1-24-14-16-33(17-15-24)68(62,63)52-51-32-18-21-53(22-19-32)39-38-43(58)36-35(44(39)59)37-46(30(7)42(36)57)67-49(9,47(37)60)65-23-20-34(64-10)27(4)45(66-31(8)54)29(6)41(56)28(5)40(55)25(2)12-11-13-26(3)48(61)50-38/h11-17,20,23,25,27-29,34,40-41,45,52,55-57H,18-19,21-22H2,1-10H3,(H,50,61)/b12-11+,23-20+,26-13-/t25-,27+,28+,29+,34-,40-,41+,45+,49-/m0/s1
InChIKey
QJWLKMDVMUIAEP-ULCBTONASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[4-[(4-methylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]-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

960.3827 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.38998 290.3
[M+Na]+ 983.37192 297.7
[M-H]- 959.37542 287.0
[M+NH4]+ 978.41652 291.7
[M+K]+ 999.34586 281.9
[M+H-H2O]+ 943.37996 275.3
[M+HCOO]- 1005.3809 292.4
[M+CH3COO]- 1019.3966 294.5
[M+Na-2H]- 981.35737 295.5
[M]+ 960.38215 307.8
[M]- 960.38325 307.8
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.