CID 146683786

Microginin kr767

Structural Information

Molecular Formula
C41H61N5O9
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)O)O)NC
InChI
InChI=1S/C41H61N5O9/c1-6-7-8-9-10-12-31(42-4)36(49)38(51)43-32(24-27-14-18-29(47)19-15-27)39(52)45(5)35(23-26(2)3)40(53)46-22-11-13-34(46)37(50)44-33(41(54)55)25-28-16-20-30(48)21-17-28/h14-21,26,31-36,42,47-49H,6-13,22-25H2,1-5H3,(H,43,51)(H,44,50)(H,54,55)/t31-,32+,33+,34-,35-,36-/m0/s1
InChIKey
PUNOWWCAVNLVNA-VBBYNRSSSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.4469 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.45418 271.7
[M+Na]+ 790.43612 273.8
[M-H]- 766.43962 276.0
[M+NH4]+ 785.48072 275.0
[M+K]+ 806.41006 267.6
[M+H-H2O]+ 750.44416 249.1
[M+HCOO]- 812.44510 275.6
[M+CH3COO]- 826.46075 300.3
[M+Na-2H]- 788.42157 300.5
[M]+ 767.44635 309.2
[M]- 767.44745 309.2
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.