CID 135459706

(1'-hexyl-trihydroxy-methoxy-heptamethyl-trioxo-spiro[[?]-4,4'-piperidine]yl) acetate

Structural Information

Molecular Formula
C48H66N4O11
SMILES
CCCCCCN1CCC2(CC1)NC3=C4C5=C(C(=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C4=C(O6)C(=C5O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)C3=N2)O
InChI
InChI=1S/C48H66N4O11/c1-11-12-13-14-21-52-22-19-48(20-23-52)50-36-33-34-41(56)30(7)44-35(33)45(58)47(9,63-44)61-24-18-32(60-10)27(4)43(62-31(8)53)29(6)40(55)28(5)39(54)25(2)16-15-17-26(3)46(59)49-38(42(34)57)37(36)51-48/h15-18,24-25,27-29,32,39-40,43,50,54-57H,11-14,19-23H2,1-10H3/b16-15+,24-18+,26-17-,49-38?/t25-,27+,28+,29+,32-,39-,40+,43+,47-/m0/s1
InChIKey
AXFOVQWHNSEZCP-CPVBSHTLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-1'-hexyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.47284 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.48012 290.1
[M+Na]+ 897.46206 297.1
[M-H]- 873.46556 284.4
[M+NH4]+ 892.50666 290.3
[M+K]+ 913.43600 281.9
[M+H-H2O]+ 857.47010 274.8
[M+HCOO]- 919.47104 291.1
[M+CH3COO]- 933.48669 293.2
[M+Na-2H]- 895.44751 285.2
[M]+ 874.47229 301.0
[M]- 874.47339 301.0
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.