CID 166627563

Odookeanyne a

Structural Information

Molecular Formula
C43H73N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)C[C@@H](C)CCCCC#C
InChI
InChI=1S/C43H73N5O6/c1-14-17-18-19-22-30(8)27-32(10)39(50)44(11)36(28(4)5)41(52)46(13)38(31(9)15-2)43(54)48-26-21-24-34(48)40(51)45(12)37(29(6)7)42(53)47-25-20-23-33(47)35(49)16-3/h1,28-34,36-38H,15-27H2,2-13H3/t30-,31-,32+,33-,34-,36-,37-,38-/m0/s1
InChIKey
DLWOUBYGFCAKRK-WFKIIYFVSA-N
Compound name
(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2R,4S)-2,4-dimethyldec-9-ynoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-N-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-propanoylpyrrolidin-1-yl]butan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.5561 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.56338 304.6
[M+Na]+ 778.54532 327.9
[M-H]- 754.54882 320.6
[M+NH4]+ 773.58992 334.1
[M+K]+ 794.51926 327.2
[M+H-H2O]+ 738.55336 315.3
[M+HCOO]- 800.55430 287.4
[M+CH3COO]- 814.56995 302.7
[M+Na-2H]- 776.53077 298.6
[M]+ 755.55555 306.2
[M]- 755.55665 306.2
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.