CID 122193699

Kurahyne

Structural Information

Molecular Formula
C47H78N6O7
SMILES
CC[C@H](C)[C@@H](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)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)/C(=C/CCCC#C)/C
InChI
InChI=1S/C47H78N6O7/c1-16-20-21-22-25-34(11)42(55)50(14)40(32(9)17-2)46(59)51(15)41(33(10)18-3)45(58)48(12)38(30(5)6)44(57)49(13)39(31(7)8)47(60)53-29-24-27-36(53)43(56)52-28-23-26-35(52)37(54)19-4/h1,25,30-33,35-36,38-41H,17-24,26-29H2,2-15H3/b34-25+/t32-,33-,35-,36-,38-,39-,40-,41-/m0/s1
InChIKey
LXNZOJGPYBTQHD-BTEYVOOESA-N
Compound name
(E)-N,2-dimethyl-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

2
References

0
Patents

838.5932 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.60048 319.5
[M+Na]+ 861.58242 345.1
[M-H]- 837.58592 340.7
[M+NH4]+ 856.62702 354.2
[M+K]+ 877.55636 345.4
[M+H-H2O]+ 821.59046 331.2
[M+HCOO]- 883.59140 296.3
[M+CH3COO]- 897.60705 317.0
[M+Na-2H]- 859.56787 314.6
[M]+ 838.59265 322.0
[M]- 838.59375 322.0
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.