CID 171990452

Microginin 798

Structural Information

Molecular Formula
C43H67N5O9
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C43H67N5O9/c1-8-9-10-11-12-13-33(44-6)38(51)41(54)46-35(24-27(2)3)42(55)48(7)37(25-28(4)5)40(53)45-34(23-18-29-14-19-31(49)20-15-29)39(52)47-36(43(56)57)26-30-16-21-32(50)22-17-30/h14-17,19-22,27-28,33-38,44,49-51H,8-13,18,23-26H2,1-7H3,(H,45,53)(H,46,54)(H,47,52)(H,56,57)/t33-,34+,35+,36+,37+,38+/m1/s1
InChIKey
VUAXUWDVOSCJMR-BVOIPNRWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.4939 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.50118 280.9
[M+Na]+ 820.48312 282.3
[M-H]- 796.48662 287.0
[M+NH4]+ 815.52772 284.7
[M+K]+ 836.45706 273.5
[M+H-H2O]+ 780.49116 258.9
[M+HCOO]- 842.49210 285.1
[M+CH3COO]- 856.50775 310.6
[M+Na-2H]- 818.46857 318.2
[M]+ 797.49335 323.8
[M]- 797.49445 323.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.