CID 163168505

2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C38H55N5O10
SMILES
CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)NC
InChI
InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-3)33(47)36(50)42-32(23(2)44)37(51)43-20-9-11-31(43)35(49)40-29(21-24-12-16-26(45)17-13-24)34(48)41-30(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,23,28-33,39,44-47H,4-11,20-22H2,1-3H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)
InChIKey
UJVLZLPEXZJNMA-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]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

741.3949 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.40218 263.1
[M+Na]+ 764.38412 264.4
[M-H]- 740.38762 266.0
[M+NH4]+ 759.42872 265.7
[M+K]+ 780.35806 260.4
[M+H-H2O]+ 724.39216 240.5
[M+HCOO]- 786.39310 266.5
[M+CH3COO]- 800.40875 291.1
[M+Na-2H]- 762.36957 290.6
[M]+ 741.39435 296.2
[M]- 741.39545 296.2
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.