CID 130343923

2122781-86-4

Structural Information

Molecular Formula
C49H70N4O5S
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC[C@@](CC6)(COC7=C(C=CC=N7)C#N)C(=O)O)C)C)NCCN8CCS(=O)(=O)CC8
InChI
InChI=1S/C49H70N4O5S/c1-33(2)36-14-21-49(52-25-26-53-27-29-59(56,57)30-28-53)23-22-46(6)38(41(36)49)10-11-40-45(5)17-15-37(44(3,4)39(45)16-18-47(40,46)7)34-12-19-48(20-13-34,43(54)55)32-58-42-35(31-50)9-8-24-51-42/h8-9,12,15,24,36,38-41,52H,1,10-11,13-14,16-23,25-30,32H2,2-7H3,(H,54,55)/t36-,38+,39-,40+,41+,45-,46+,47+,48+,49-/m0/s1
InChIKey
PQBROJOHKLMPKM-ARSQLJQHSA-N
Compound name
(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyanopyridin-2-yl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

826.5067 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.51398 271.4
[M+Na]+ 849.49592 277.0
[M-H]- 825.49942 273.4
[M+NH4]+ 844.54052 278.0
[M+K]+ 865.46986 262.2
[M+H-H2O]+ 809.50396 252.6
[M+HCOO]- 871.50490 258.5
[M+CH3COO]- 885.52055 268.5
[M+Na-2H]- 847.48137 268.0
[M]+ 826.50615 262.0
[M]- 826.50725 262.0
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

patents stripe