CID 361907

Nsc625319

Structural Information

Molecular Formula
C26H30N2O6
SMILES
CC1=CC2=C(C=C1)N(CC3=C(C=CC(=C3)C)N(C2)C(=O)CCC(=O)OC)C(=O)CCC(=O)OC
InChI
InChI=1S/C26H30N2O6/c1-17-5-7-21-19(13-17)15-27(23(29)9-11-25(31)33-3)22-8-6-18(2)14-20(22)16-28(21)24(30)10-12-26(32)34-4/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKey
BYNJBBIHDADPDN-UHFFFAOYSA-N
Compound name
methyl 4-[5-(4-methoxy-4-oxobutanoyl)-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocin-11-yl]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.2104 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21768 195.3
[M+Na]+ 489.19962 199.2
[M-H]- 465.20312 196.2
[M+NH4]+ 484.24422 198.7
[M+K]+ 505.17356 198.4
[M+H-H2O]+ 449.20766 189.6
[M+HCOO]- 511.20860 200.0
[M+CH3COO]- 525.22425 246.2
[M+Na-2H]- 487.18507 190.7
[M]+ 466.20985 197.5
[M]- 466.21095 197.5
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.