CID 6481525

[acetoxy-[4-(isopropylamino)-1-methyl-4-oxo-butyl]-dimethyl-phenyl-dispiro[[?]]yl] acetate

Structural Information

Molecular Formula
C43H63NO9
SMILES
CC(C)NC(=O)CCC(C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C7=CC=CC=C7)OO5)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C43H63NO9/c1-26(2)44-38(47)16-13-27(3)33-14-15-34-39-35(24-37(41(33,34)7)49-29(5)46)40(6)21-22-43(25-32(40)23-36(39)48-28(4)45)52-50-42(51-53-43)19-17-31(18-20-42)30-11-9-8-10-12-30/h8-12,26-27,31-37,39H,13-25H2,1-7H3,(H,44,47)/t27?,31?,32-,33-,34?,35?,36+,37+,39?,40+,41-,42?,43?/m1/s1
InChIKey
NFYMKNFLXISXMV-IYDZJSDXSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.45026 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.45754 269.2
[M+Na]+ 760.43948 264.5
[M-H]- 736.44298 276.9
[M+NH4]+ 755.48408 271.1
[M+K]+ 776.41342 268.6
[M+H-H2O]+ 720.44752 259.1
[M+HCOO]- 782.44846 258.7
[M+CH3COO]- 796.46411 289.1
[M+Na-2H]- 758.42493 260.7
[M]+ 737.44971 264.3
[M]- 737.45081 264.3
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.