CID 166625218

Chembl5095031

Structural Information

Molecular Formula
C30H49ClN8O7
SMILES
CCCCCCN(CCOC1=CC=C(C=C1)CCCCN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)C[C@@H](C([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C30H49ClN8O7/c1-2-3-4-7-14-39(17-21(41)24(43)25(44)22(42)18-40)15-16-46-20-11-9-19(10-12-20)8-5-6-13-35-30(34)38-29(45)23-27(32)37-28(33)26(31)36-23/h9-12,21-22,24-25,40-44H,2-8,13-18H2,1H3,(H4,32,33,37)(H3,34,35,38,45)/t21-,22+,24?,25+/m0/s1
InChIKey
HBZAZSCNDMDWEU-GNZRQIOVSA-N
Compound name
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

394
Patents

668.34125 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.34853 233.9
[M+Na]+ 691.33047 238.7
[M+NH4]+ 686.37507 238.1
[M+K]+ 707.30441 232.2
[M-H]- 667.33397 231.5
[M+Na-2H]- 689.31592 251.4
[M]+ 668.34070 236.2
[M]- 668.34180 236.2
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.