CID 25066764

Mmp408

Structural Information

Molecular Formula
C19H20N2O7S
SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=C(O2)C=CC(=C3)NC(=O)OC
InChI
InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKey
MKAIHDAGQJQAHA-KRWDZBQOSA-N
Compound name
(2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

420.09912 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.106396 194.1
[M+Na]+ 443.088338 199.6
[M-H]- 419.091844 198.9
[M+NH4]+ 438.132943 205.4
[M+K]+ 459.062278 199.1
[M+H-H2O]+ 403.096380 188.2
[M+HCOO]- 465.097321 207.7
[M+CH3COO]- 479.112971 226.4
[M+Na-2H]- 441.073786 197.5
[M]+ 420.09857142 202.2
[M]- 420.09966858 202.2
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

patents stripe