CID 429019

Hydroxyethylvindesine

Structural Information

Molecular Formula
C45H59N5O8
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)NCCO)O)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C45H59N5O8/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53)
InChIKey
AJUBQFITBGMEDN-UHFFFAOYSA-N
Compound name
methyl 17-ethyl-13-[12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-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-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
1
Annotation Hits

0
References

0
Patents

797.43634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.44362 265.5
[M+Na]+ 820.42556 257.3
[M-H]- 796.42906 261.1
[M+NH4]+ 815.47016 261.1
[M+K]+ 836.39950 258.4
[M+H-H2O]+ 780.43360 253.7
[M+HCOO]- 842.43454 260.3
[M+CH3COO]- 856.45019 259.3
[M+Na-2H]- 818.41101 257.1
[M]+ 797.43579 260.4
[M]- 797.43689 260.4
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.