CID 146683663

Cusperin b

Structural Information

Molecular Formula
C25H40N4O8
SMILES
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N/C=C/C(C)[C@H](C(C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N)O)O)O)C
InChI
InChI=1S/C25H40N4O8/c1-13(8-9-27-23(34)21(32)25(36)11-14(2)15(3)17(5)37-25)20(31)16(4)24(35)29-10-6-7-18(29)22(33)28-12-19(26)30/h8-9,13,15-18,20-21,31-32,36H,2,6-7,10-12H2,1,3-5H3,(H2,26,30)(H,27,34)(H,28,33)/b9-8+/t13?,15-,16?,17-,18+,20-,21-,25-/m1/s1
InChIKey
FRVCGSZIVNIXOO-GYXPDKRDSA-N
Compound name
(2S)-N-(2-amino-2-oxoethyl)-1-[(E,3R)-3-hydroxy-6-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-2,4-dimethylhex-5-enoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2846 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29188 224.4
[M+Na]+ 547.27382 220.5
[M-H]- 523.27732 223.7
[M+NH4]+ 542.31842 227.1
[M+K]+ 563.24776 221.9
[M+H-H2O]+ 507.28186 218.8
[M+HCOO]- 569.28280 229.2
[M+CH3COO]- 583.29845 251.9
[M+Na-2H]- 545.25927 212.2
[M]+ 524.28405 218.0
[M]- 524.28515 218.0
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.