CID 6483589

11-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(4-hydroxy-2,2-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]undecanoic acid

Structural Information

Molecular Formula
C47H77NO7
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)C(C)(C)CC(=O)O)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C47H77NO7/c1-31(2)32-21-26-47(40(53)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-27-45(8)33(39(32)47)19-20-35-44(7)24-23-36(55-41(54)42(3,4)30-38(51)52)43(5,6)34(44)22-25-46(35,45)9/h32-36,39H,1,10-30H2,2-9H3,(H,48,53)(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,39+,44-,45+,46+,47-/m0/s1
InChIKey
ATRYBSWNOBTQFH-OLPGORLFSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyl)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]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.57 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.57728 279.0
[M+Na]+ 790.55922 273.3
[M-H]- 766.56272 274.3
[M+NH4]+ 785.60382 287.1
[M+K]+ 806.53316 270.0
[M+H-H2O]+ 750.56726 275.4
[M+HCOO]- 812.56820 267.8
[M+CH3COO]- 826.58385 294.5
[M+Na-2H]- 788.54467 271.3
[M]+ 767.56945 276.4
[M]- 767.57055 276.4
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.