CID 67941945

138585-02-1

Structural Information

Molecular Formula
C21H22N2O5
SMILES
CN(C)C(=O)C[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H22N2O5/c1-23(2)19(24)11-18(20(25)26)22-21(27)28-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,22,27)(H,25,26)/t18-/m0/s1
InChIKey
VXKRBLOYXZGVTI-SFHVURJKSA-N
Compound name
(2S)-4-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

382.15286 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16014 189.8
[M+Na]+ 405.14208 193.1
[M-H]- 381.14558 194.5
[M+NH4]+ 400.18668 203.9
[M+K]+ 421.11602 191.7
[M+H-H2O]+ 365.15012 182.4
[M+HCOO]- 427.15106 209.0
[M+CH3COO]- 441.16671 225.4
[M+Na-2H]- 403.12753 189.7
[M]+ 382.15231 193.2
[M]- 382.15341 193.2
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

patents stripe