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 239.9
[M+Na]+ 691.33047 242.3
[M-H]- 667.33397 236.7
[M+NH4]+ 686.37507 241.5
[M+K]+ 707.30441 236.8
[M+H-H2O]+ 651.33851 220.1
[M+HCOO]- 713.33945 242.8
[M+CH3COO]- 727.35510 284.7
[M+Na-2H]- 689.31592 269.8
[M]+ 668.34070 269.7
[M]- 668.34180 269.7
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.