CID 6483590

8-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(4-hydroxy-3,3-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-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]octanoic acid

Structural Information

Molecular Formula
C44H71NO7
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)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCC(=O)O
InChI
InChI=1S/C44H71NO7/c1-28(2)29-18-23-44(37(49)45-26-14-12-10-11-13-15-34(46)47)25-24-42(8)30(36(29)44)16-17-32-41(7)21-20-33(52-35(48)27-39(3,4)38(50)51)40(5,6)31(41)19-22-43(32,42)9/h29-33,36H,1,10-27H2,2-9H3,(H,45,49)(H,46,47)(H,50,51)/t29-,30+,31-,32+,33-,36+,41-,42+,43+,44-/m0/s1
InChIKey
NBEMXQHALTVAOF-AXYHUUSRSA-N
Compound name
8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.5231 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.53038 268.6
[M+Na]+ 748.51232 264.3
[M-H]- 724.51582 264.6
[M+NH4]+ 743.55692 278.4
[M+K]+ 764.48626 261.2
[M+H-H2O]+ 708.52036 265.3
[M+HCOO]- 770.52130 258.4
[M+CH3COO]- 784.53695 286.9
[M+Na-2H]- 746.49777 262.0
[M]+ 725.52255 265.2
[M]- 725.52365 265.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.