CID 139589897

Microginin 511

Structural Information

Molecular Formula
C25H41N3O6S
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N(C)[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)O)N
InChI
InChI=1S/C25H41N3O6S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-35-3)23(31)27-20(25(33)34)16-17-10-12-18(29)13-11-17/h10-13,19-22,29-30H,4-9,14-16,26H2,1-3H3,(H,27,31)(H,33,34)/t19-,20-,21-,22-/m0/s1
InChIKey
XYXASPCRONZBJP-CMOCDZPBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.2716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.27888 226.8
[M+Na]+ 534.26082 221.8
[M-H]- 510.26432 223.8
[M+NH4]+ 529.30542 228.3
[M+K]+ 550.23476 220.5
[M+H-H2O]+ 494.26886 217.4
[M+HCOO]- 556.26980 215.1
[M+CH3COO]- 570.28545 249.6
[M+Na-2H]- 532.24627 215.7
[M]+ 511.27105 228.9
[M]- 511.27215 228.9
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.