CID 134156303

Chembl3990345

Structural Information

Molecular Formula
C46H58N4O9
SMILES
CC[C@@H]1CN2CCC3=C([C@](C[C@@H](C2)C1O)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39
InChI
InChI=1S/C46H58N4O9/c1-8-27-24-49-19-15-30-29-13-10-11-14-33(29)47-37(30)45(41(53)57-6,23-28(25-49)36(27)52)32-21-31-34(22-35(32)56-5)48(4)39-44(31)17-20-50-18-12-16-43(9-2,38(44)50)40(59-26(3)51)46(39,55)42(54)58-7/h10-14,16,21-22,27-28,36,38-40,47,52,55H,8-9,15,17-20,23-25H2,1-7H3/t27-,28+,36?,38+,39-,40-,43-,44-,45+,46+/m1/s1
InChIKey
WZESQBIPMBSRTJ-YVIUUZNPSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R)-17-ethyl-16-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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

0
References

1738
Patents

810.42035 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.42763 263.0
[M+Na]+ 833.40957 254.0
[M-H]- 809.41307 258.3
[M+NH4]+ 828.45417 258.2
[M+K]+ 849.38351 255.4
[M+H-H2O]+ 793.41761 250.5
[M+HCOO]- 855.41855 257.5
[M+CH3COO]- 869.43420 256.6
[M+Na-2H]- 831.39502 254.4
[M]+ 810.41980 257.6
[M]- 810.42090 257.6
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.