CID 168280708

Chembl5186619

Structural Information

Molecular Formula
C46H78N2O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O
InChI
InChI=1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-30(3)31(4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h16,29-31,33-37,40,49-50H,10-15,17-28H2,1-9H3,(H,47,54)(H,48,51)(H,52,53)/t30-,31+,33+,34+,35+,36-,37+,40+,43+,44-,45-,46+/m1/s1
InChIKey
ZOQDIQRWFLLSBW-QHRRAIMUSA-N
Compound name
(3S,4S)-4-[8-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.586 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.59328 274.3
[M+Na]+ 777.57522 268.2
[M-H]- 753.57872 268.3
[M+NH4]+ 772.61982 280.5
[M+K]+ 793.54916 266.5
[M+H-H2O]+ 737.58326 268.6
[M+HCOO]- 799.58420 262.2
[M+CH3COO]- 813.59985 296.8
[M+Na-2H]- 775.56067 265.5
[M]+ 754.58545 268.7
[M]- 754.58655 268.7
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.