CID 25108825

Microginin 527

Structural Information

Molecular Formula
C25H41N3O7S
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N(C)[C@@H](CCS(=O)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)O)N
InChI
InChI=1S/C25H41N3O7S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-36(3)35)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-,36?/m0/s1
InChIKey
VUIHOFONJHXOQE-ZPPOLDLBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.26654 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.27382 228.3
[M+Na]+ 550.25576 223.1
[M-H]- 526.25926 225.4
[M+NH4]+ 545.30036 229.7
[M+K]+ 566.22970 222.7
[M+H-H2O]+ 510.26380 219.1
[M+HCOO]- 572.26474 212.4
[M+CH3COO]- 586.28039 252.2
[M+Na-2H]- 548.24121 216.7
[M]+ 527.26599 230.6
[M]- 527.26709 230.6
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.