CID 73005967

Microginin fr1

Structural Information

Molecular Formula
C38H57N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)37(50)43(5)32(20-23(2)3)35(48)41-30(21-25-12-16-27(44)17-13-25)34(47)42-31(38(51)52)22-26-14-18-28(45)19-15-26/h12-19,23-24,29-33,44-46H,6-11,20-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)
InChIKey
BQGPJXHWGIKJKY-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.41565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.42293 266.6
[M+Na]+ 750.40487 268.0
[M-H]- 726.40837 271.8
[M+NH4]+ 745.44947 270.3
[M+K]+ 766.37881 260.6
[M+H-H2O]+ 710.41291 245.1
[M+HCOO]- 772.41385 271.0
[M+CH3COO]- 786.42950 297.4
[M+Na-2H]- 748.39032 302.8
[M]+ 727.41510 307.7
[M]- 727.41620 307.7
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.