CID 146684925

Microginin 791

Structural Information

Molecular Formula
C39H58ClN5O10
SMILES
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C(C)O)NC(=O)C(C(CCCCCCCCl)N)O
InChI
InChI=1S/C39H58ClN5O10/c1-23(2)20-32(45(4)38(53)33(24(3)46)44-37(52)34(49)29(41)10-8-6-5-7-9-19-40)36(51)42-30(21-25-11-15-27(47)16-12-25)35(50)43-31(39(54)55)22-26-13-17-28(48)18-14-26/h11-18,23-24,29-34,46-49H,5-10,19-22,41H2,1-4H3,(H,42,51)(H,43,50)(H,44,52)(H,54,55)
InChIKey
BPQYLQCHIXXZQB-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-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

791.3872 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.39448 259.3
[M+Na]+ 814.37642 260.3
[M-H]- 790.37992 265.2
[M+NH4]+ 809.42102 263.0
[M+K]+ 830.35036 253.3
[M+H-H2O]+ 774.38446 238.0
[M+HCOO]- 836.38540 263.9
[M+CH3COO]- 850.40105 303.6
[M+Na-2H]- 812.36187 297.5
[M]+ 791.38665 300.0
[M]- 791.38775 300.0
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.