CID 3013508

Nsc726077

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=C(C(=C(C=C2)OC)OC)OC
InChI
InChI=1S/C20H22N2O6S/c1-11(18(21)23)22-19(24)12-7-5-6-8-15(12)29-20(25)13-9-10-14(26-2)17(28-4)16(13)27-3/h5-11H,1-4H3,(H2,21,23)(H,22,24)/t11-/m1/s1
InChIKey
JOGUIKBVVNOPHK-LLVKDONJSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.11984 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 197.6
[M+Na]+ 441.10906 201.6
[M-H]- 417.11256 203.5
[M+NH4]+ 436.15366 206.9
[M+K]+ 457.08300 199.6
[M+H-H2O]+ 401.11710 188.5
[M+HCOO]- 463.11804 213.5
[M+CH3COO]- 477.13369 230.6
[M+Na-2H]- 439.09451 193.7
[M]+ 418.11929 203.8
[M]- 418.12039 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.