CID 46209468

Alb-109564 dihydrochloride

Structural Information

Molecular Formula
C47H60N4O9S
SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=C(N3)C=CC(=C4)SC)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C47H60N4O9S/c1-9-43(55)23-28-24-46(41(53)58-6,37-30(14-18-50(25-28)26-43)31-20-29(61-8)12-13-34(31)48-37)33-21-32-35(22-36(33)57-5)49(4)39-45(32)16-19-51-17-11-15-44(10-2,38(45)51)40(60-27(3)52)47(39,56)42(54)59-7/h11-13,15,20-22,28,38-40,48,55-56H,9-10,14,16-19,23-26H2,1-8H3/t28-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1
InChIKey
JICBRHIOKVTMPJ-SYWRHQDJSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

856.4081 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.41538 267.6
[M+Na]+ 879.39732 259.0
[M-H]- 855.40082 263.1
[M+NH4]+ 874.44192 263.0
[M+K]+ 895.37126 260.2
[M+H-H2O]+ 839.40536 255.5
[M+HCOO]- 901.40630 262.1
[M+CH3COO]- 915.42195 261.1
[M+Na-2H]- 877.38277 258.8
[M]+ 856.40755 262.3
[M]- 856.40865 262.3
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

patents stripe