CID 119181

Vinfosiline sulfate

Structural Information

Molecular Formula
C51H72N5O10P
SMILES
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C51H72N5O10P/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58)
InChIKey
BOELCLFVOBIXIF-UHFFFAOYSA-N
Compound name
methyl 13-[10-[(1-diethoxyphosphoryl-2-methylpropyl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

143
Patents

945.5017 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.50898 283.8
[M+Na]+ 968.49092 284.6
[M+NH4]+ 963.53552 284.6
[M+K]+ 984.46486 287.0
[M-H]- 944.49442 283.8
[M+Na-2H]- 966.47637 286.8
[M]+ 945.50115 284.0
[M]- 945.50225 284.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.