CID 146683789

Microginin kr787

Structural Information

Molecular Formula
C40H58ClN5O9
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)N)O
InChI
InChI=1S/C40H58ClN5O9/c1-25(2)22-34(39(53)46-21-9-11-33(46)36(50)44-32(40(54)55)24-27-14-18-29(48)19-15-27)45(3)38(52)31(23-26-12-16-28(47)17-13-26)43-37(51)35(49)30(42)10-7-5-4-6-8-20-41/h12-19,25,30-35,47-49H,4-11,20-24,42H2,1-3H3,(H,43,51)(H,44,50)(H,54,55)/t30-,31+,32+,33-,34-,35-/m0/s1
InChIKey
LDCCHPQMLCMPIZ-RDWYLJQVSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]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

787.39233 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.39961 257.7
[M+Na]+ 810.38155 260.1
[M-H]- 786.38505 262.1
[M+NH4]+ 805.42615 261.3
[M+K]+ 826.35549 254.5
[M+H-H2O]+ 770.38959 235.7
[M+HCOO]- 832.39053 262.2
[M+CH3COO]- 846.40618 300.1
[M+Na-2H]- 808.36700 287.9
[M]+ 787.39178 295.0
[M]- 787.39288 295.0
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.