CID 6483594

4-[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]octanoylamino]benzoic acid

Structural Information

Molecular Formula
C51H76N2O8
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)NC6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C51H76N2O8/c1-32(2)35-22-27-51(44(58)52-30-14-12-10-11-13-15-40(54)53-34-18-16-33(17-19-34)43(56)57)29-28-49(8)36(42(35)51)20-21-38-48(7)25-24-39(61-41(55)31-46(3,4)45(59)60)47(5,6)37(48)23-26-50(38,49)9/h16-19,35-39,42H,1,10-15,20-31H2,2-9H3,(H,52,58)(H,53,54)(H,56,57)(H,59,60)/t35-,36+,37-,38+,39-,42+,48-,49+,50+,51-/m0/s1
InChIKey
FPRIRICPSCEUJV-FNNKBGRBSA-N
Compound name
4-[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]octanoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.5602 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.56748 289.2
[M+Na]+ 867.54942 293.9
[M-H]- 843.55292 291.3
[M+NH4]+ 862.59402 291.7
[M+K]+ 883.52336 282.1
[M+H-H2O]+ 827.55746 270.9
[M+HCOO]- 889.55840 292.5
[M+CH3COO]- 903.57405 309.6
[M+Na-2H]- 865.53487 312.5
[M]+ 844.55965 310.2
[M]- 844.56075 310.2
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.