CID 484149

5'',5''-di[(tert-butoxycarbonylmethyl)carbamoyl]-3'',3'-dichloro-4'',4'''-dihydroxy-4',4'-diphenyl-3-beta-(3'-buten-1'-yl)cholestane

Structural Information

Molecular Formula
C57H82Cl2N2O8
SMILES
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)NCC(=O)OC(C)(C)C)C6=CC(=C(C(=C6)Cl)O)C(=O)NCC(=O)OC(C)(C)C)C)C
InChI
InChI=1S/C57H82Cl2N2O8/c1-33(2)14-12-15-34(3)43-20-21-44-40-19-18-38-26-35(22-24-56(38,10)45(40)23-25-57(43,44)11)16-13-17-39(36-27-41(50(64)46(58)29-36)52(66)60-31-48(62)68-54(4,5)6)37-28-42(51(65)47(59)30-37)53(67)61-32-49(63)69-55(7,8)9/h17,27-30,33-35,38,40,43-45,64-65H,12-16,18-26,31-32H2,1-11H3,(H,60,66)(H,61,67)/t34?,35-,38-,40-,43+,44-,45-,56-,57+/m0/s1
InChIKey
LQLPFWPUOBOHLB-DERVNDCTSA-N
Compound name
tert-butyl 2-[[3-chloro-5-[1-[3-chloro-4-hydroxy-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

992.5448 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.55208 279.0
[M+Na]+ 1015.5340 286.7
[M-H]- 991.53752 284.0
[M+NH4]+ 1010.5786 283.6
[M+K]+ 1031.5080 274.4
[M+H-H2O]+ 975.54206 260.8
[M+HCOO]- 1037.5430 284.5
[M+CH3COO]- 1051.5587 332.2
[M+Na-2H]- 1013.5195 308.5
[M]+ 992.54425 308.3
[M]- 992.54535 308.3
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.