CID 171990481

Microginin 738b

Structural Information

Molecular Formula
C40H59N5O8
SMILES
CCCCCCCC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(C(C)CC)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C40H59N5O8/c1-5-7-8-9-13-17-30(41)35(47)37(49)42-31(24-27-15-11-10-12-16-27)38(50)44(4)34(26(3)6-2)39(51)45-23-14-18-33(45)36(48)43-32(40(52)53)25-28-19-21-29(46)22-20-28/h10-12,15-16,19-22,26,30-35,46-47H,5-9,13-14,17-18,23-25,41H2,1-4H3,(H,42,49)(H,43,48)(H,52,53)
InChIKey
ZHUPGGDTPNICJT-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.43634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.44362 266.9
[M+Na]+ 760.42556 269.4
[M-H]- 736.42906 271.1
[M+NH4]+ 755.47016 270.4
[M+K]+ 776.39950 263.4
[M+H-H2O]+ 720.43360 244.2
[M+HCOO]- 782.43454 271.1
[M+CH3COO]- 796.45019 295.5
[M+Na-2H]- 758.41101 295.3
[M]+ 737.43579 305.7
[M]- 737.43689 305.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.