CID 146684929

Microginin 741b

Structural Information

Molecular Formula
C38H55N5O10
SMILES
CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N(C)C(CC3=CC=C(C=C3)O)C(=O)O)O)NC
InChI
InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53)
InChIKey
VYJQKLBLZQMFCB-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.3949 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.40218 264.1
[M+Na]+ 764.38412 265.5
[M-H]- 740.38762 267.1
[M+NH4]+ 759.42872 266.8
[M+K]+ 780.35806 260.8
[M+H-H2O]+ 724.39216 241.6
[M+HCOO]- 786.39310 267.6
[M+CH3COO]- 800.40875 292.5
[M+Na-2H]- 762.36957 291.5
[M]+ 741.39435 297.7
[M]- 741.39545 297.7
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.