CID 455244

Rp72046

Structural Information

Molecular Formula
C41H69NO5
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CO)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H69NO5/c1-28(27-43)29-18-23-41(36(47)42-26-14-12-10-8-7-9-11-13-15-34(45)46)25-24-39(5)30(35(29)41)16-17-32-38(4)21-20-33(44)37(2,3)31(38)19-22-40(32,39)6/h29-33,35,43-44H,1,7-27H2,2-6H3,(H,42,47)(H,45,46)/t29-,30+,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
PHUINIJKUQYVRI-OMDZWSJNSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

655.5176 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.52488 260.6
[M+Na]+ 678.50682 257.6
[M-H]- 654.51032 256.4
[M+NH4]+ 673.55142 273.1
[M+K]+ 694.48076 250.7
[M+H-H2O]+ 638.51486 254.6
[M+HCOO]- 700.51580 252.8
[M+CH3COO]- 714.53145 272.6
[M+Na-2H]- 676.49227 252.5
[M]+ 655.51705 254.3
[M]- 655.51815 254.3
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.