CID 54714103

2-[[8-[[3-[3-[cyclopropyl[3-[[(1-methyl-1h-imidazole-4-yl-sulfonyl]amino]phenyl]methyl]-4-hydroxy-2-oxo-2h-pyran-6-yl)pentyl]amino]-1,8-dioxooctyl]methylamino]-ethane sulfonic acid, monosodium salt

Structural Information

Molecular Formula
C35H49N5O10S2
SMILES
CCC(CCNC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C1=CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O
InChI
InChI=1S/C35H49N5O10S2/c1-4-24(16-17-36-30(42)12-7-5-6-8-13-32(43)40(3)18-19-51(45,46)47)29-21-28(41)34(35(44)50-29)33(25-14-15-25)26-10-9-11-27(20-26)38-52(48,49)31-22-39(2)23-37-31/h9-11,20-25,33,38,41H,4-8,12-19H2,1-3H3,(H,36,42)(H,45,46,47)
InChIKey
UAMSGPPAABLQIS-UHFFFAOYSA-N
Compound name
2-[[8-[3-[5-[cyclopropyl-[3-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]methyl]-4-hydroxy-6-oxopyran-2-yl]pentylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

763.2921 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.29938 243.1
[M+Na]+ 786.28132 253.8
[M-H]- 762.28482 245.2
[M+NH4]+ 781.32592 248.1
[M+K]+ 802.25526 250.6
[M+H-H2O]+ 746.28936 249.9
[M+HCOO]- 808.29030 249.5
[M+CH3COO]- 822.30595 287.3
[M+Na-2H]- 784.26677 263.7
[M]+ 763.29155 275.4
[M]- 763.29265 275.4
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

patents stripe