CID 155802096

Microginin 299d

Structural Information

Molecular Formula
C36H57Cl2N5O8
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@@H]([C@@H](CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C36H57Cl2N5O8/c1-21(2)29(40-32(46)31(45)25(39)12-9-7-8-10-14-28(37)38)34(48)42(6)30(22(3)4)35(49)41(5)27(20-23-15-17-24(44)18-16-23)33(47)43-19-11-13-26(43)36(50)51/h15-18,21-22,25-31,44-45H,7-14,19-20,39H2,1-6H3,(H,40,46)(H,50,51)/t25-,26-,27-,29+,30+,31-/m1/s1
InChIKey
HTFQBZAJDJYYJL-AQDTXAMBSA-N
Compound name
(2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.3584 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36568 239.5
[M+Na]+ 780.34762 241.3
[M-H]- 756.35112 262.3
[M+NH4]+ 775.39222 265.1
[M+K]+ 796.32156 234.7
[M+H-H2O]+ 740.35566 219.5
[M+HCOO]- 802.35660 224.3
[M+CH3COO]- 816.37225 296.6
[M+Na-2H]- 778.33307 272.6
[M]+ 757.35785 279.7
[M]- 757.35895 279.7
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.