CID 5874050

Nsc681948

Structural Information

Molecular Formula
C21H25N3O5S
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC2C(/C(=N/O)/C3=C2C=CS3)O
InChI
InChI=1S/C21H25N3O5S/c1-21(2,3)29-20(27)22-14(11-12-7-5-4-6-8-12)19(26)23-15-13-9-10-30-18(13)16(24-28)17(15)25/h4-10,14-15,17,25,28H,11H2,1-3H3,(H,22,27)(H,23,26)/b24-16-
InChIKey
JPWKRBICFQIOPE-JLPGSUDCSA-N
Compound name
tert-butyl N-[1-[[(6Z)-5-hydroxy-6-hydroxyimino-4,5-dihydrocyclopenta[b]thiophen-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15878 202.0
[M+Na]+ 454.14072 204.6
[M-H]- 430.14422 208.1
[M+NH4]+ 449.18532 215.0
[M+K]+ 470.11466 202.2
[M+H-H2O]+ 414.14876 196.0
[M+HCOO]- 476.14970 217.2
[M+CH3COO]- 490.16535 229.0
[M+Na-2H]- 452.12617 200.7
[M]+ 431.15095 204.8
[M]- 431.15205 204.8
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.