CID 463514

150840-88-3

Structural Information

Molecular Formula
C43H74N2O5
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)CNCCO)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C43H74N2O5/c1-30(29-44-27-28-46)31-18-23-43(38(50)45-26-14-12-10-8-7-9-11-13-15-36(48)49)25-24-41(5)32(37(31)43)16-17-34-40(4)21-20-35(47)39(2,3)33(40)19-22-42(34,41)6/h31-35,37,44,46-47H,1,7-29H2,2-6H3,(H,45,50)(H,48,49)/t31-,32+,33-,34+,35-,37+,40-,41+,42+,43-/m0/s1
InChIKey
APXSNOBWUOFVSY-LBPZTPFYSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-1-[3-(2-hydroxyethylamino)prop-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

1
References

0
Patents

698.55975 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.56703 266.2
[M+Na]+ 721.54897 261.5
[M-H]- 697.55247 261.1
[M+NH4]+ 716.59357 276.6
[M+K]+ 737.52291 255.1
[M+H-H2O]+ 681.55701 260.2
[M+HCOO]- 743.55795 258.7
[M+CH3COO]- 757.57360 283.1
[M+Na-2H]- 719.53442 258.8
[M]+ 698.55920 260.1
[M]- 698.56030 260.1
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.