CID 136047907

103291-48-1

Structural Information

Molecular Formula
C20H29N5O2S
SMILES
CC1(CC2=C(C(=NCCCCCC(=O)O)C1)SC3=NC=NC(=C3N2)N(C)C)C
InChI
InChI=1S/C20H29N5O2S/c1-20(2)10-13(21-9-7-5-6-8-15(26)27)17-14(11-20)24-16-18(25(3)4)22-12-23-19(16)28-17/h12,24H,5-11H2,1-4H3,(H,26,27)
InChIKey
QQOZBWMVDRUINH-UHFFFAOYSA-N
Compound name
6-[[4-(dimethylamino)-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.2042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21148 193.7
[M+Na]+ 426.19342 198.5
[M-H]- 402.19692 193.3
[M+NH4]+ 421.23802 204.5
[M+K]+ 442.16736 193.5
[M+H-H2O]+ 386.20146 184.9
[M+HCOO]- 448.20240 201.5
[M+CH3COO]- 462.21805 230.0
[M+Na-2H]- 424.17887 196.0
[M]+ 403.20365 195.4
[M]- 403.20475 195.4
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.