CID 463485

150840-62-3

Structural Information

Molecular Formula
C44H75N3O5
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)NCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C44H75N3O5/c1-29(2)30-19-24-44(39(52)46-28-14-10-8-9-11-16-36(49)47-32(38(50)51)15-12-13-27-45)26-25-42(6)31(37(30)44)17-18-34-41(5)22-21-35(48)40(3,4)33(41)20-23-43(34,42)7/h30-35,37,48H,1,8-28,45H2,2-7H3,(H,46,52)(H,47,49)(H,50,51)/t30-,31+,32-,33-,34+,35-,37+,41-,42+,43+,44-/m0/s1
InChIKey
LPFRQMAYBXFWHB-SSNUKKFOSA-N
Compound name
(2S)-2-[8-[[(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]octanoylamino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.5707 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.57798 268.5
[M+Na]+ 748.55992 262.8
[M-H]- 724.56342 263.7
[M+NH4]+ 743.60452 277.7
[M+K]+ 764.53386 258.5
[M+H-H2O]+ 708.56796 264.0
[M+HCOO]- 770.56890 260.8
[M+CH3COO]- 784.58455 293.0
[M+Na-2H]- 746.54537 259.8
[M]+ 725.57015 261.3
[M]- 725.57125 261.3
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.