CID 301346

Nsc177971

Structural Information

Molecular Formula
C47H49N3O9S
SMILES
CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=C(C(=C5)OC)C(C6=CC=C(C=C6)OC)C7=CC8=CC=CC=C8N7S(=O)(=O)C9=CC=CC=C9)C
InChI
InChI=1S/C47H49N3O9S/c1-7-45-22-13-24-49-25-23-46(41(45)49)35-27-34(39(57-5)28-37(35)48(3)42(46)47(53,44(52)58-6)43(45)59-29(2)51)40(30-18-20-32(56-4)21-19-30)38-26-31-14-11-12-17-36(31)50(38)60(54,55)33-15-9-8-10-16-33/h8-22,26-28,40-43,53H,7,23-25H2,1-6H3
InChIKey
LQKJAFGQIFOHEQ-UHFFFAOYSA-N
Compound name
methyl 11-acetyloxy-4-[[1-(benzenesulfonyl)indol-2-yl]-(4-methoxyphenyl)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-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

831.319 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.32628 275.7
[M+Na]+ 854.30822 277.2
[M-H]- 830.31172 286.2
[M+NH4]+ 849.35282 278.4
[M+K]+ 870.28216 277.7
[M+H-H2O]+ 814.31626 266.2
[M+HCOO]- 876.31720 273.6
[M+CH3COO]- 890.33285 276.7
[M+Na-2H]- 852.29367 263.2
[M]+ 831.31845 286.8
[M]- 831.31955 286.8
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.