CID 146684843

Microginin 527 methyl ester

Structural Information

Molecular Formula
C26H43N3O7S
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)OC)O)N
InChI
InChI=1S/C26H43N3O7S/c1-5-6-7-8-9-10-20(27)23(31)25(33)29(2)22(15-16-37(4)35)24(32)28-21(26(34)36-3)17-18-11-13-19(30)14-12-18/h11-14,20-23,30-31H,5-10,15-17,27H2,1-4H3,(H,28,32)/t20-,21-,22-,23-,37?/m0/s1
InChIKey
LMUKNGXVZWJANM-DHWRZQMWSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.28217 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.28945 233.4
[M+Na]+ 564.27139 228.3
[M-H]- 540.27489 233.3
[M+NH4]+ 559.31599 237.5
[M+K]+ 580.24533 228.4
[M+H-H2O]+ 524.27943 223.9
[M+HCOO]- 586.28037 219.3
[M+CH3COO]- 600.29602 256.2
[M+Na-2H]- 562.25684 221.7
[M]+ 541.28162 222.1
[M]- 541.28272 222.1
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.