CID 482756

(5-alpha)-3-beta-[4,4-di(5'-bromo-4'-methoxy-3-methoxycarbonyl)phenyl-1-buten-3-yl] cholestane

Structural Information

Molecular Formula
C45H60Br2O6
SMILES
C[C@H](CCCC(C)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)Br)O)C(=O)O)C6=CC(=C(C(=C6)Br)O)C(=O)O)C)C
InChI
InChI=1S/C45H60Br2O6/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53)/t26-,27+,30+,32+,35-,36+,37+,44+,45-/m1/s1
InChIKey
KJPSQWLXDLOKTD-ZFQBPCNVSA-N
Compound name
3-bromo-5-[1-(3-bromo-5-carboxy-4-hydroxyphenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.27563 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28291 278.7
[M+Na]+ 877.26485 275.5
[M-H]- 853.26835 282.3
[M+NH4]+ 872.30945 282.2
[M+K]+ 893.23879 263.1
[M+H-H2O]+ 837.27289 285.1
[M+HCOO]- 899.27383 269.2
[M+CH3COO]- 913.28948 282.1
[M+Na-2H]- 875.25030 264.7
[M]+ 854.27508 305.1
[M]- 854.27618 305.1
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

No patent data available for this compound.