CID 168269970

Chembl5169972

Structural Information

Molecular Formula
C46H78N2O6
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@@]12CC[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]1CC(CC2)(C)C)C
InChI
InChI=1S/C46H78N2O6/c1-30(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-40(54)46-24-22-41(3,4)29-32(46)31-16-17-36-43(7)20-19-37(50)42(5,6)35(43)18-21-45(36,9)44(31,8)23-25-46/h16,30,32-37,49-50H,10-15,17-29H2,1-9H3,(H,47,54)(H,48,51)(H,52,53)/t32-,33-,34-,35-,36+,37-,43-,44+,45+,46-/m0/s1
InChIKey
LLQHGAVTWZXRLL-YSTSOYLMSA-N
Compound name
(3S,4S)-4-[8-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.59328 272.3
[M+Na]+ 777.57522 267.0
[M-H]- 753.57872 266.2
[M+NH4]+ 772.61982 280.2
[M+K]+ 793.54916 265.4
[M+H-H2O]+ 737.58326 266.6
[M+HCOO]- 799.58420 260.4
[M+CH3COO]- 813.59985 294.2
[M+Na-2H]- 775.56067 265.4
[M]+ 754.58545 267.2
[M]- 754.58655 267.2
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.