CID 100107

Einecs 252-706-5

Structural Information

Molecular Formula
C26H22N2O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
InChI
InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)
InChIKey
MGHMWKZOLAAOTD-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

241
Patents

426.15796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16524 199.3
[M+Na]+ 449.14718 204.5
[M-H]- 425.15068 205.3
[M+NH4]+ 444.19178 211.8
[M+K]+ 465.12112 198.6
[M+H-H2O]+ 409.15522 191.4
[M+HCOO]- 471.15616 216.2
[M+CH3COO]- 485.17181 207.4
[M+Na-2H]- 447.13263 200.0
[M]+ 426.15741 201.4
[M]- 426.15851 201.4
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