CID 155809335

Chembl4784895

Structural Information

Molecular Formula
C43H63N5O7
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)O)C(=C)C)C
InChI
InChI=1S/C43H63N5O7/c1-23(2)27-11-14-43(37(52)53)16-15-41(7)28(34(27)43)9-10-32-40(6)19-25(35(50)39(4,5)31(40)12-13-42(32,41)8)17-26-21-48(46-45-26)29-18-33(55-30(29)22-49)47-20-24(3)36(51)44-38(47)54/h20-21,25,27-35,49-50H,1,9-19,22H2,2-8H3,(H,52,53)(H,44,51,54)/t25-,27+,28-,29+,30-,31+,32-,33-,34-,35+,40+,41-,42-,43+/m1/s1
InChIKey
BUEIGJCHKKHPIY-DUSJQLEOSA-N
Compound name
(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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.4728 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.48008 255.4
[M+Na]+ 784.46202 261.2
[M-H]- 760.46552 250.1
[M+NH4]+ 779.50662 256.0
[M+K]+ 800.43596 252.7
[M+H-H2O]+ 744.47006 239.9
[M+HCOO]- 806.47100 257.4
[M+CH3COO]- 820.48665 260.7
[M+Na-2H]- 782.44747 257.1
[M]+ 761.47225 264.6
[M]- 761.47335 264.6
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.