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]+ 738.443616 266.9
[M+Na]+ 760.425558 269.4
[M-H]- 736.429064 271.1
[M+NH4]+ 755.470163 270.4
[M+K]+ 776.399498 263.4
[M+H-H2O]+ 720.433600 244.2
[M+HCOO]- 782.434541 271.1
[M+CH3COO]- 796.450191 295.5
[M+Na-2H]- 758.411006 295.3
[M]+ 737.43579142 305.7
[M]- 737.43688858 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

literature stripe

Patent stripe

No patent data available for this compound.