CID 463462

150840-41-8

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)NCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C42H71NO4/c1-29(2)30-20-25-42(37(47)43-28-16-14-12-10-8-9-11-13-15-17-35(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,1,8-28H2,2-7H3,(H,43,47)(H,45,46)/t30-,31+,32-,33+,34-,36+,39-,40+,41+,42-/m0/s1
InChIKey
WDBKNEQKJVQEOB-JEHQWSALSA-N
Compound name
12-[[(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]amino]dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.5383 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.54558 261.5
[M+Na]+ 676.52752 258.6
[M-H]- 652.53102 258.4
[M+NH4]+ 671.57212 274.8
[M+K]+ 692.50146 251.1
[M+H-H2O]+ 636.53556 254.6
[M+HCOO]- 698.53650 254.6
[M+CH3COO]- 712.55215 275.0
[M+Na-2H]- 674.51297 252.4
[M]+ 653.53775 255.4
[M]- 653.53885 255.4
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.