CID 463507

173106-16-6

Structural Information

Molecular Formula
C42H71NO4
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)N(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C42H71NO4/c1-29(2)30-20-25-42(37(47)43(8)28-16-14-12-10-9-11-13-15-17-35(45)46)27-26-40(6)31(36(30)42)18-19-33-39(5)23-22-34(44)38(3,4)32(39)21-24-41(33,40)7/h30-34,36,44H,1,9-28H2,2-8H3,(H,45,46)/t30-,31+,32-,33+,34-,36+,39-,40+,41+,42-/m0/s1
InChIKey
ODWOAAPYZYCPNP-JEHQWSALSA-N
Compound name
11-[[(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]-methylamino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.5383 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.54558 260.4
[M+Na]+ 676.52752 257.5
[M-H]- 652.53102 258.5
[M+NH4]+ 671.57212 274.2
[M+K]+ 692.50146 251.4
[M+H-H2O]+ 636.53556 253.6
[M+HCOO]- 698.53650 254.0
[M+CH3COO]- 712.55215 277.6
[M+Na-2H]- 674.51297 250.6
[M]+ 653.53775 255.2
[M]- 653.53885 255.2
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.