CID 387042

Adaphostin

Structural Information

Molecular Formula
C24H27NO4
SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O
InChI
InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9,11-14H2
InChIKey
YJZSUCFGHXQWDM-UHFFFAOYSA-N
Compound name
1-adamantyl 4-[(2,5-dihydroxyphenyl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

2981
Patents

393.194 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 188.9
[M+Na]+ 416.18322 199.3
[M+NH4]+ 411.22782 199.9
[M+K]+ 432.15716 189.4
[M-H]- 392.18672 190.5
[M+Na-2H]- 414.16867 188.7
[M]+ 393.19345 190.9
[M]- 393.19455 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe