CID 156581176

Kurahyne b

Structural Information

Molecular Formula
C46H76N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)CC)NC(=O)/C(=C/CCCC#C)/C
InChI
InChI=1S/C46H76N6O7/c1-15-19-20-21-24-33(11)41(54)47-37(31(9)16-2)43(56)50(14)40(32(10)17-3)45(58)48(12)38(29(5)6)44(57)49(13)39(30(7)8)46(59)52-28-23-26-35(52)42(55)51-27-22-25-34(51)36(53)18-4/h1,24,29-32,34-35,37-40H,16-23,25-28H2,2-14H3,(H,47,54)/b33-24+/t31-,32-,34-,35-,37-,38-,39-,40-/m0/s1
InChIKey
MRAAWPUFCZEHDM-SHRBXBQQSA-N
Compound name
(E)-2-methyl-N-[(2S,3S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2S)-2-propanoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]oct-2-en-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.5776 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.58488 313.2
[M+Na]+ 847.56682 337.8
[M-H]- 823.57032 333.4
[M+NH4]+ 842.61142 345.0
[M+K]+ 863.54076 337.5
[M+H-H2O]+ 807.57486 323.7
[M+HCOO]- 869.57580 290.8
[M+CH3COO]- 883.59145 313.5
[M+Na-2H]- 845.55227 307.7
[M]+ 824.57705 314.1
[M]- 824.57815 314.1
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.