CID 21165

Brn 0904646

Structural Information

Molecular Formula
C16H20N4O7S
SMILES
CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4S(=O)(=O)C)N
InChI
InChI=1S/C16H20N4O7S/c1-6-10(17)13(22)9-7(5-27-15(18)23)16(26-2)14-8(20(14)28(3,24)25)4-19(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8?,14?,16-,20?/m1/s1
InChIKey
MYXRRXIOADSTIW-IVPXTRFFSA-N
Compound name
[(7R,8S)-11-amino-7-methoxy-12-methyl-5-methylsulfonyl-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

412.10526 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11254 194.9
[M+Na]+ 435.09448 201.8
[M+NH4]+ 430.13908 200.3
[M+K]+ 451.06842 201.8
[M-H]- 411.09798 199.2
[M+Na-2H]- 433.07993 194.8
[M]+ 412.10471 198.2
[M]- 412.10581 198.2
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.