CID 146683788

Microginin kr835

Structural Information

Molecular Formula
C41H59Cl2N5O9
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](CCCCCCC(Cl)Cl)NC)O
InChI
InChI=1S/C41H59Cl2N5O9/c1-25(2)22-34(40(55)48-21-9-11-33(48)37(52)46-32(41(56)57)24-27-15-19-29(50)20-16-27)47(4)39(54)31(23-26-13-17-28(49)18-14-26)45-38(53)36(51)30(44-3)10-7-5-6-8-12-35(42)43/h13-20,25,30-36,44,49-51H,5-12,21-24H2,1-4H3,(H,45,53)(H,46,52)(H,56,57)/t30-,31+,32+,33-,34-,36-/m0/s1
InChIKey
FPYHKGATFMPWIC-ABESABPNSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-10,10-dichloro-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

835.36896 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.37624 250.9
[M+Na]+ 858.35818 253.6
[M-H]- 834.36168 256.3
[M+NH4]+ 853.40278 254.9
[M+K]+ 874.33212 247.2
[M+H-H2O]+ 818.36622 229.6
[M+HCOO]- 880.36716 255.9
[M+CH3COO]- 894.38281 305.2
[M+Na-2H]- 856.34363 282.9
[M]+ 835.36841 289.4
[M]- 835.36951 289.4
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.