CID 463503

174740-58-0

Structural Information

Molecular Formula
C49H76N2O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC6=CC=CC=C6)[C@H](CC(=O)O)O
InChI
InChI=1S/C49H76N2O6/c1-32(2)34-21-26-49(28-27-47(6)35(43(34)49)19-20-39-46(5)24-23-40(53)45(3,4)38(46)22-25-48(39,47)7)44(57)50-29-15-10-8-9-14-18-41(54)51-36(37(52)31-42(55)56)30-33-16-12-11-13-17-33/h11-13,16-17,34-40,43,52-53H,1,8-10,14-15,18-31H2,2-7H3,(H,50,57)(H,51,54)(H,55,56)/t34-,35+,36-,37-,38-,39+,40-,43+,46-,47+,48+,49-/m0/s1
InChIKey
WOSYIMDWOZJRBJ-GDZKKHLGSA-N
Compound name
(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-carbonyl]amino]octanoylamino]-3-hydroxy-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.5703 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.57758 282.4
[M+Na]+ 811.55952 275.2
[M-H]- 787.56302 279.4
[M+NH4]+ 806.60412 287.9
[M+K]+ 827.53346 271.6
[M+H-H2O]+ 771.56756 275.3
[M+HCOO]- 833.56850 271.6
[M+CH3COO]- 847.58415 298.6
[M+Na-2H]- 809.54497 272.1
[M]+ 788.56975 274.7
[M]- 788.57085 274.7
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.