CID 171990302

Microginin 595

Structural Information

Molecular Formula
C29H46N4O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CC(C[C@H]1C(=O)N[C@@H](C(C2=CC=C(C=C2)O)O)C(=O)O)C)O)N
InChI
InChI=1S/C29H46N4O9/c1-4-5-6-7-8-9-20(30)25(37)27(39)31-22(17(3)34)28(40)33-15-16(2)14-21(33)26(38)32-23(29(41)42)24(36)18-10-12-19(35)13-11-18/h10-13,16-17,20-25,34-37H,4-9,14-15,30H2,1-3H3,(H,31,39)(H,32,38)(H,41,42)/t16?,17?,20?,21-,22?,23-,24?,25?/m0/s1
InChIKey
HHRZOPQWSPFFQN-RQPZFLIWSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.3265 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.33378 235.4
[M+Na]+ 617.31572 236.7
[M-H]- 593.31922 236.5
[M+NH4]+ 612.36032 237.6
[M+K]+ 633.28966 233.4
[M+H-H2O]+ 577.32376 215.3
[M+HCOO]- 639.32470 239.1
[M+CH3COO]- 653.34035 262.5
[M+Na-2H]- 615.30117 260.4
[M]+ 594.32595 262.7
[M]- 594.32705 262.7
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.