CID 463518

173106-43-9

Structural Information

Molecular Formula
C41H70N2O4
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)CN)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H70N2O4/c1-28(27-42)29-18-23-41(36(47)43-26-14-12-10-8-7-9-11-13-15-34(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/h29-33,35,44H,1,7-27,42H2,2-6H3,(H,43,47)(H,45,46)/t29-,30+,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
RTCCFHDTQNDZCV-OMDZWSJNSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-aminoprop-1-en-2-yl)-9-hydroxy-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

1
References

0
Patents

654.53357 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.54085 258.8
[M+Na]+ 677.52279 255.7
[M-H]- 653.52629 255.2
[M+NH4]+ 672.56739 271.6
[M+K]+ 693.49673 248.8
[M+H-H2O]+ 637.53083 252.5
[M+HCOO]- 699.53177 252.7
[M+CH3COO]- 713.54742 277.2
[M+Na-2H]- 675.50824 250.6
[M]+ 654.53302 251.3
[M]- 654.53412 251.3
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.