CID 5824053

Nsc632183

Structural Information

Molecular Formula
C29H31N3O9S
SMILES
CCOC(=O)C/C=C/SC1C(C(=O)N1C(=C(C)C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C29H31N3O9S/c1-4-39-24(34)11-8-16-42-28-25(30-23(33)18-40-22-9-6-5-7-10-22)27(35)31(28)26(19(2)3)29(36)41-17-20-12-14-21(15-13-20)32(37)38/h5-10,12-16,25,28H,4,11,17-18H2,1-3H3,(H,30,33)/b16-8+
InChIKey
LOEYUEUOZJGIEV-LZYBPNLTSA-N
Compound name
(4-nitrophenyl)methyl 2-[2-[(E)-4-ethoxy-4-oxobut-1-enyl]sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.1781 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.18538 243.8
[M+Na]+ 620.16732 237.5
[M-H]- 596.17082 248.0
[M+NH4]+ 615.21192 235.4
[M+K]+ 636.14126 234.8
[M+H-H2O]+ 580.17536 228.3
[M+HCOO]- 642.17630 252.4
[M+CH3COO]- 656.19195 252.6
[M+Na-2H]- 618.15277 237.3
[M]+ 597.17755 254.8
[M]- 597.17865 254.8
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.