CID 146684839

Spumigin k

Structural Information

Molecular Formula
C31H42N6O7
SMILES
CC1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)C(CCC3=CC=C(C=C3)O)O)C(=O)N[C@@H]4CCCN(C4O)C(=N)N
InChI
InChI=1S/C31H42N6O7/c1-18-15-25(27(41)34-23-3-2-14-36(29(23)43)31(32)33)37(17-18)30(44)24(16-20-6-11-22(39)12-7-20)35-28(42)26(40)13-8-19-4-9-21(38)10-5-19/h4-7,9-12,18,23-26,29,38-40,43H,2-3,8,13-17H2,1H3,(H3,32,33)(H,34,41)(H,35,42)/t18?,23-,24-,25+,26?,29?/m1/s1
InChIKey
CUYCVKFWPTWZJN-XLOUHILKSA-N
Compound name
(2S)-N-[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.3115 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 238.9
[M+Na]+ 633.30072 242.0
[M-H]- 609.30422 236.4
[M+NH4]+ 628.34532 240.6
[M+K]+ 649.27466 239.0
[M+H-H2O]+ 593.30876 217.4
[M+HCOO]- 655.30970 242.0
[M+CH3COO]- 669.32535 268.5
[M+Na-2H]- 631.28617 261.3
[M]+ 610.31095 264.8
[M]- 610.31205 264.8
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.