CID 467409

Chembl2234826

Structural Information

Molecular Formula
C42H62O6
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)OC(=O)CCCC(=O)O)C)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C42H62O6/c1-27(2)29-18-23-42(37(46)47-26-28-12-9-8-10-13-28)25-24-40(6)30(36(29)42)16-17-32-39(5)21-20-33(48-35(45)15-11-14-34(43)44)38(3,4)31(39)19-22-41(32,40)7/h8-10,12-13,27,29-33,36H,11,14-26H2,1-7H3,(H,43,44)/t29-,30+,31-,32+,33-,36+,39-,40+,41+,42-/m0/s1
InChIKey
VWPPWDABSVIZRZ-RIAVWORXSA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-phenylmethoxycarbonyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.45465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.46193 262.3
[M+Na]+ 685.44387 260.9
[M-H]- 661.44737 264.4
[M+NH4]+ 680.48847 275.2
[M+K]+ 701.41781 256.3
[M+H-H2O]+ 645.45191 252.3
[M+HCOO]- 707.45285 256.5
[M+CH3COO]- 721.46850 272.4
[M+Na-2H]- 683.42932 253.5
[M]+ 662.45410 258.0
[M]- 662.45520 258.0
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.