CID 3012901

Chembl499005

Structural Information

Molecular Formula
C60H98N6O4
SMILES
CCCCCCCCCC1=C([C@@H]2CC[C@H]3[N+]2=C(N1)N[C@H](C3)CCCCCCC)C(=O)OCC4=CC=C(C=C4)COC(=O)C5=C(NC6=[N+]7[C@H]5CC[C@@H]7C[C@@H](N6)CCCCCCC)CCCCCCCCC
InChI
InChI=1S/C60H96N6O4/c1-5-9-13-17-19-23-27-31-51-55(53-39-37-49-41-47(29-25-21-15-11-7-3)61-59(63-51)65(49)53)57(67)69-43-45-33-35-46(36-34-45)44-70-58(68)56-52(32-28-24-20-18-14-10-6-2)64-60-62-48(30-26-22-16-12-8-4)42-50-38-40-54(56)66(50)60/h33-36,47-50,53-54H,5-32,37-44H2,1-4H3,(H2,61,62,63,64,67,68)/p+2/t47-,48-,49+,50+,53-,54-/m0/s1
InChIKey
WWQMQPPNXUENNZ-VLBOAXMZSA-P
Compound name
[4-[[(1R,4S,10S)-10-heptyl-6-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxymethyl]phenyl]methyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.76495 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.77223 337.1
[M+Na]+ 989.75417 322.2
[M-H]- 965.75767 329.4
[M+NH4]+ 984.79877 320.1
[M+K]+ 1005.7281 301.0
[M+H-H2O]+ 949.76221 325.5
[M+HCOO]- 1011.7632 319.8
[M+CH3COO]- 1025.7788 308.0
[M+Na-2H]- 987.73962 321.7
[M]+ 966.76440 334.5
[M]- 966.76550 334.5
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.