CID 139587209

Microginin 713

Structural Information

Molecular Formula
C37H55N5O9
SMILES
CCCCCCCC(C(C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C37H55N5O9/c1-6-7-8-9-10-11-28(38)32(45)35(48)39-23(4)33(46)41-31(22(2)3)36(49)42(5)30(21-25-14-18-27(44)19-15-25)34(47)40-29(37(50)51)20-24-12-16-26(43)17-13-24/h12-19,22-23,28-32,43-45H,6-11,20-21,38H2,1-5H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)/t23-,28?,29-,30-,31-,32?/m0/s1
InChIKey
KPCUJSJUCHBAJR-UIDDANAXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.39996 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.40724 263.9
[M+Na]+ 736.38918 265.3
[M-H]- 712.39268 269.0
[M+NH4]+ 731.43378 267.5
[M+K]+ 752.36312 258.0
[M+H-H2O]+ 696.39722 242.4
[M+HCOO]- 758.39816 268.3
[M+CH3COO]- 772.41381 294.9
[M+Na-2H]- 734.37463 300.0
[M]+ 713.39941 305.0
[M]- 713.40051 305.0
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.