CID 135483876

[[(e)-(1-adamantylhydrazono)methyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H63N3O12
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/NC56CC7CC(C5)CC(C7)C6)/C
InChI
InChI=1S/C48H63N3O12/c1-22-11-10-12-23(2)46(59)50-37-32(21-49-51-48-18-29-15-30(19-48)17-31(16-29)20-48)41(56)34-35(42(37)57)40(55)27(6)44-36(34)45(58)47(8,63-44)61-14-13-33(60-9)24(3)43(62-28(7)52)26(5)39(54)25(4)38(22)53/h10-14,21-22,24-26,29-31,33,38-39,43,51,53-57H,15-20H2,1-9H3,(H,50,59)/b11-10+,14-13+,23-12-,49-21+/t22-,24+,25+,26+,29?,30?,31?,33-,38-,39+,43+,47-,48?/m0/s1
InChIKey
OSCBNJLAIURMJQ-WFBWTUKHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(1-adamantylhydrazinylidene)methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

0
References

0
Patents

873.44116 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.44844 301.0
[M+Na]+ 896.43038 306.8
[M-H]- 872.43388 297.8
[M+NH4]+ 891.47498 302.2
[M+K]+ 912.40432 298.2
[M+H-H2O]+ 856.43842 293.2
[M+HCOO]- 918.43936 302.8
[M+CH3COO]- 932.45501 304.3
[M+Na-2H]- 894.41583 304.2
[M]+ 873.44061 312.3
[M]- 873.44171 312.3
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.