CID 129009783

Brn 0591812

Structural Information

Molecular Formula
C19H22N4O6
SMILES
C/C=C/C(=O)N1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C19H22N4O6/c1-4-5-11(24)23-10-6-22-14-12(16(26)13(20)8(2)15(14)25)9(7-29-18(21)27)19(22,28-3)17(10)23/h4-5,9-10,17H,6-7,20H2,1-3H3,(H2,21,27)/b5-4+/t9-,10+,17+,19-,23?/m1/s1
InChIKey
BUPQKPJZGHOJQW-BIHFKAJGSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-5-[(E)-but-2-enoyl]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15393 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16121 196.0
[M+Na]+ 425.14315 206.8
[M-H]- 401.14665 199.7
[M+NH4]+ 420.18775 207.6
[M+K]+ 441.11709 200.1
[M+H-H2O]+ 385.15119 192.8
[M+HCOO]- 447.15213 210.0
[M+CH3COO]- 461.16778 232.1
[M+Na-2H]- 423.12860 192.8
[M]+ 402.15338 203.0
[M]- 402.15448 203.0
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.