CID 146683787

Microginin kr801

Structural Information

Molecular Formula
C41H60ClN5O9
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@H](CCCCCCCCl)NC)O
InChI
InChI=1S/C41H60ClN5O9/c1-26(2)23-35(40(54)47-22-10-12-34(47)37(51)45-33(41(55)56)25-28-15-19-30(49)20-16-28)46(4)39(53)32(24-27-13-17-29(48)18-14-27)44-38(52)36(50)31(43-3)11-8-6-5-7-9-21-42/h13-20,26,31-36,43,48-50H,5-12,21-25H2,1-4H3,(H,44,52)(H,45,51)(H,55,56)/t31-,32+,33+,34-,35-,36-/m0/s1
InChIKey
JVWJLDYSLLPVBU-VBBYNRSSSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-10-chloro-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

801.40796 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.41524 260.7
[M+Na]+ 824.39718 263.2
[M-H]- 800.40068 265.1
[M+NH4]+ 819.44178 264.2
[M+K]+ 840.37112 257.0
[M+H-H2O]+ 784.40522 238.6
[M+HCOO]- 846.40616 265.1
[M+CH3COO]- 860.42181 302.7
[M+Na-2H]- 822.38263 290.9
[M]+ 801.40741 298.0
[M]- 801.40851 298.0
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.