CID 119365

Npc-15669

Structural Information

Molecular Formula
C23H27NO4
SMILES
CC1=CC2=C(C=C1)C3=C(C2COC(=O)N[C@@H](CC(C)C)C(=O)O)C=C(C=C3)C
InChI
InChI=1S/C23H27NO4/c1-13(2)9-21(22(25)26)24-23(27)28-12-20-18-10-14(3)5-7-16(18)17-8-6-15(4)11-19(17)20/h5-8,10-11,13,20-21H,9,12H2,1-4H3,(H,24,27)(H,25,26)/t21-/m0/s1
InChIKey
SEHPSBSPFWAVPK-NRFANRHFSA-N
Compound name
(2S)-2-[(2,7-dimethyl-9H-fluoren-9-yl)methoxycarbonylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

106
Patents

381.194 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20128 192.8
[M+Na]+ 404.18322 202.1
[M+NH4]+ 399.22782 198.7
[M+K]+ 420.15716 198.7
[M-H]- 380.18672 193.7
[M+Na-2H]- 402.16867 193.8
[M]+ 381.19345 194.0
[M]- 381.19455 194.0
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