CID 15702367

Schembl12270413

Structural Information

Molecular Formula
C47H54N6O7S
SMILES
CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=C(C=C(C=C4)CSC5=NN=NN5CC6=CC=C(C=C6)OC)[N+](=O)[O-])O
InChI
InChI=1S/C47H54N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-18-29-59-42-22-17-16-21-40(42)48-46(55)39-31-44(37-19-14-15-20-38(37)45(39)54)60-43-28-25-35(30-41(43)53(56)57)33-61-47-49-50-51-52(47)32-34-23-26-36(58-2)27-24-34/h14-17,19-28,30-31,54H,3-13,18,29,32-33H2,1-2H3,(H,48,55)
InChIKey
USCDMKFCGLGGJD-UHFFFAOYSA-N
Compound name
1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

846.37744 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.38472 295.3
[M+Na]+ 869.36666 291.0
[M-H]- 845.37016 303.1
[M+NH4]+ 864.41126 281.7
[M+K]+ 885.34060 279.5
[M+H-H2O]+ 829.37470 282.3
[M+HCOO]- 891.37564 302.5
[M+CH3COO]- 905.39129 295.3
[M+Na-2H]- 867.35211 294.0
[M]+ 846.37689 303.0
[M]- 846.37799 303.0
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