CID 463491

174740-54-6

Structural Information

Molecular Formula
C42H67F3N2O5
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)NC(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C42H67F3N2O5/c1-26(2)27-16-21-41(36(52)46-24-12-10-8-9-11-13-33(49)47-31(25-34(50)51)42(43,44)45)23-22-39(6)28(35(27)41)14-15-30-38(5)19-18-32(48)37(3,4)29(38)17-20-40(30,39)7/h27-32,35,48H,1,8-25H2,2-7H3,(H,46,52)(H,47,49)(H,50,51)/t27-,28+,29-,30+,31?,32-,35+,38-,39+,40+,41-/m0/s1
InChIKey
GDZAAPYVVVEPIN-OMBAZUQDSA-N
Compound name
3-[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]-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.5002 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.50748 271.0
[M+Na]+ 759.48942 267.8
[M-H]- 735.49292 263.7
[M+NH4]+ 754.53402 280.5
[M+K]+ 775.46336 262.9
[M+H-H2O]+ 719.49746 265.2
[M+HCOO]- 781.49840 259.3
[M+CH3COO]- 795.51405 289.5
[M+Na-2H]- 757.47487 263.1
[M]+ 736.49965 261.2
[M]- 736.50075 261.2
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.