CID 6483593

(3r,4s)-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]-3-hydroxy-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C52H86N2O9
SMILES
CC(C)C[C@@H]([C@@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([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(=C)C
InChI
InChI=1S/C52H86N2O9/c1-32(2)29-36(37(55)30-42(57)58)54-41(56)17-15-13-12-14-16-28-53-45(60)52-25-20-34(33(3)4)44(52)35-18-19-39-49(9)23-22-40(63-43(59)31-47(5,6)46(61)62)48(7,8)38(49)21-24-51(39,11)50(35,10)26-27-52/h32,34-40,44,55H,3,12-31H2,1-2,4-11H3,(H,53,60)(H,54,56)(H,57,58)(H,61,62)/t34-,35+,36-,37+,38-,39+,40-,44+,49-,50+,51+,52-/m0/s1
InChIKey
JQMLZRJOUFNJGN-BEFBUOGXSA-N
Compound name
(3R,4S)-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]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.63336 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.64064 290.1
[M+Na]+ 905.62258 292.5
[M-H]- 881.62608 293.0
[M+NH4]+ 900.66718 292.2
[M+K]+ 921.59652 281.2
[M+H-H2O]+ 865.63062 272.0
[M+HCOO]- 927.63156 292.9
[M+CH3COO]- 941.64721 316.0
[M+Na-2H]- 903.60803 316.1
[M]+ 882.63281 311.6
[M]- 882.63391 311.6
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.