CID 162672298

Chembl4792466

Structural Information

Molecular Formula
C44H65N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)C[C@@H]4C[C@@]5([C@H]6CC[C@@H]7[C@H]8[C@@H](CC[C@@]8(CC[C@]7([C@@]6(CC[C@H]5C([C@H]4O)(C)C)C)C)C(=O)OC)C(=C)C)C
InChI
InChI=1S/C44H65N5O7/c1-24(2)28-12-15-44(38(53)55-9)17-16-42(7)29(35(28)44)10-11-33-41(6)20-26(36(51)40(4,5)32(41)13-14-43(33,42)8)18-27-22-49(47-46-27)30-19-34(56-31(30)23-50)48-21-25(3)37(52)45-39(48)54/h21-22,26,28-36,50-51H,1,10-20,23H2,2-9H3,(H,45,52,54)/t26-,28+,29-,30+,31-,32+,33-,34-,35-,36+,41+,42-,43-,44+/m1/s1
InChIKey
GCLTZQXUVLEMBE-WLDWHXDGSA-N
Compound name
methyl (1R,3aS,5aR,5bR,7aR,9S,10S,11aR,11bR,13aR,13bR)-9-hydroxy-10-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.4884 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.49568 257.6
[M+Na]+ 798.47762 263.4
[M-H]- 774.48112 252.5
[M+NH4]+ 793.52222 258.2
[M+K]+ 814.45156 254.2
[M+H-H2O]+ 758.48566 242.1
[M+HCOO]- 820.48660 259.5
[M+CH3COO]- 834.50225 262.8
[M+Na-2H]- 796.46307 259.4
[M]+ 775.48785 266.8
[M]- 775.48895 266.8
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.