CID 166633479

Odookeanyne b

Structural Information

Molecular Formula
C42H71N5O6
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)CCCCCCC#C
InChI
InChI=1S/C42H71N5O6/c1-13-16-17-18-19-20-23-31(9)38(49)43(10)35(28(4)5)40(51)45(12)37(30(8)14-2)42(53)47-27-22-25-33(47)39(50)44(11)36(29(6)7)41(52)46-26-21-24-32(46)34(48)15-3/h1,28-33,35-37H,14-27H2,2-12H3/t30-,31+,32-,33-,35-,36-,37-/m0/s1
InChIKey
UAMRYBRZVSISFN-JCQCKKQTSA-N
Compound name
(2S)-N-methyl-1-[(2S,3S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2R)-2-methyldec-9-ynoyl]amino]butanoyl]amino]pentanoyl]-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

741.5404 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.54768 302.1
[M+Na]+ 764.52962 325.4
[M-H]- 740.53312 317.4
[M+NH4]+ 759.57422 330.6
[M+K]+ 780.50356 323.7
[M+H-H2O]+ 724.53766 312.6
[M+HCOO]- 786.53860 287.2
[M+CH3COO]- 800.55425 300.2
[M+Na-2H]- 762.51507 295.9
[M]+ 741.53985 303.4
[M]- 741.54095 303.4
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.