CID 137324

Apnbh

Structural Information

Molecular Formula
C15H18N4O6
SMILES
C[C@@H](C(=O)NC(=O)[C@@H]1CCCN1OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C15H18N4O6/c1-9(16)13(20)17-14(21)12-3-2-8-18(12)25-15(22)10-4-6-11(7-5-10)19(23)24/h4-7,9,12H,2-3,8,16H2,1H3,(H,17,20,21)/t9-,12-/m0/s1
InChIKey
KRXQYMAYXLWBAK-CABZTGNLSA-N
Compound name
[(2S)-2-[[(2S)-2-aminopropanoyl]carbamoyl]pyrrolidin-1-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.12262 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12990 176.0
[M+Na]+ 373.11184 177.3
[M-H]- 349.11534 180.4
[M+NH4]+ 368.15644 186.6
[M+K]+ 389.08578 172.7
[M+H-H2O]+ 333.11988 172.0
[M+HCOO]- 395.12082 196.4
[M+CH3COO]- 409.13647 208.1
[M+Na-2H]- 371.09729 176.1
[M]+ 350.12207 171.3
[M]- 350.12317 171.3
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

No patent data available for this compound.