CID 304705

Nsc201335

Structural Information

Molecular Formula
C40H44N4O6
SMILES
CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=C(C(=C5)OC)C(C6=CC=CC=N6)C7=CC8=CC=CC=C8N7C)C
InChI
InChI=1S/C40H44N4O6/c1-7-38-16-12-19-44-20-17-39(34(38)44)27-22-26(33(28-14-10-11-18-41-28)31-21-25-13-8-9-15-29(25)42(31)3)32(48-5)23-30(27)43(4)35(39)40(47,37(46)49-6)36(38)50-24(2)45/h8-16,18,21-23,33-36,47H,7,17,19-20H2,1-6H3
InChIKey
HEFDGNUKCLPSHP-UHFFFAOYSA-N
Compound name
methyl 11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-4-[(1-methylindol-2-yl)-pyridin-2-ylmethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3261 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.33338 254.2
[M+Na]+ 699.31532 258.7
[M-H]- 675.31882 262.2
[M+NH4]+ 694.35992 262.2
[M+K]+ 715.28926 254.2
[M+H-H2O]+ 659.32336 241.7
[M+HCOO]- 721.32430 256.8
[M+CH3COO]- 735.33995 257.3
[M+Na-2H]- 697.30077 246.5
[M]+ 676.32555 260.5
[M]- 676.32665 260.5
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.