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]+ 288.123026 165.6
[M+Na]+ 310.104968 170.8
[M-H]- 286.108474 170.5
[M+NH4]+ 305.149573 185.0
[M+K]+ 326.078908 167.9
[M+H-H2O]+ 270.113010 160.0
[M+HCOO]- 332.113951 186.2
[M+CH3COO]- 346.129601 199.4
[M+Na-2H]- 308.090416 166.3
[M]+ 287.11520142 166.0
[M]- 287.11629858 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.