CID 6454784

Einecs 264-650-9

Structural Information

Molecular Formula
C26H26N4O10S
SMILES
C[C@H](C1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])SCCNC(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C26H26N4O10S/c1-15(31)22-20-12-21(41-11-10-27-26(34)40-14-17-4-8-19(9-5-17)30(37)38)23(28(20)24(22)32)25(33)39-13-16-2-6-18(7-3-16)29(35)36/h2-9,15,20,22,31H,10-14H2,1H3,(H,27,34)/t15-,20-,22?/m1/s1
InChIKey
GOIVJQWRIDIJOW-LDHILPOSSA-N
Compound name
(4-nitrophenyl)methyl (5R)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.13696 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.14424 234.7
[M+Na]+ 609.12618 227.4
[M-H]- 585.12968 239.2
[M+NH4]+ 604.17078 227.9
[M+K]+ 625.10012 221.5
[M+H-H2O]+ 569.13422 224.6
[M+HCOO]- 631.13516 244.0
[M+CH3COO]- 645.15081 242.6
[M+Na-2H]- 607.11163 234.6
[M]+ 586.13641 242.1
[M]- 586.13751 242.1
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.