CID 54688918

Bdbm1177

Structural Information

Molecular Formula
C30H41N3O9S
SMILES
CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C=C(OC4=O)C(CCOCCOC)CCOCCOC)O
InChI
InChI=1S/C30H41N3O9S/c1-33-19-27(31-20-33)43(36,37)32-24-6-4-5-23(17-24)28(22-7-8-22)29-25(34)18-26(42-30(29)35)21(9-11-40-15-13-38-2)10-12-41-16-14-39-3/h4-6,17-22,28,32,34H,7-16H2,1-3H3
InChIKey
KHHLYBOHRSWBOZ-UHFFFAOYSA-N
Compound name
N-[3-[[6-[1,5-bis(2-methoxyethoxy)pentan-3-yl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.25635 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.26363 238.5
[M+Na]+ 642.24557 241.5
[M-H]- 618.24907 247.4
[M+NH4]+ 637.29017 232.9
[M+K]+ 658.21951 238.0
[M+H-H2O]+ 602.25361 229.2
[M+HCOO]- 664.25455 249.8
[M+CH3COO]- 678.27020 259.8
[M+Na-2H]- 640.23102 236.0
[M]+ 619.25580 253.5
[M]- 619.25690 253.5
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.