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

158
Patents

381.194 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.201276 194.5
[M+Na]+ 404.183218 199.5
[M-H]- 380.186724 198.3
[M+NH4]+ 399.227823 209.3
[M+K]+ 420.157158 196.0
[M+H-H2O]+ 364.191260 187.9
[M+HCOO]- 426.192201 211.1
[M+CH3COO]- 440.207851 224.5
[M+Na-2H]- 402.168666 191.8
[M]+ 381.19345142 198.2
[M]- 381.19454858 198.2
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