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

2
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

patents stripe