CID 121553322

Rac-(2r,3r)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1C2C=CC1[C@@H]([C@H]2C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19)/t11?,12?,13-,14-/m0/s1
InChIKey
DGRPAZJZBQTEPY-HOAMVYINSA-N
Compound name
(2S,3S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.6
[M+Na]+ 310.10497 170.8
[M-H]- 286.10847 170.5
[M+NH4]+ 305.14957 185.0
[M+K]+ 326.07891 167.9
[M+H-H2O]+ 270.11301 160.0
[M+HCOO]- 332.11395 186.2
[M+CH3COO]- 346.12960 199.4
[M+Na-2H]- 308.09042 166.3
[M]+ 287.11520 166.0
[M]- 287.11630 166.0
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

No patent data available for this compound.