CID 155802173

(2r)-2-[[(2r)-2-[[(2r)-1-[(2r)-2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C36H51N5O9
SMILES
CCCCCCCC(C(C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C36H51N5O9/c1-3-4-5-6-7-9-27(37)31(44)34(47)38-22(2)35(48)41-19-8-10-30(41)33(46)39-28(20-23-11-15-25(42)16-12-23)32(45)40-29(36(49)50)21-24-13-17-26(43)18-14-24/h11-18,22,27-31,42-44H,3-10,19-21,37H2,1-2H3,(H,38,47)(H,39,46)(H,40,45)(H,49,50)/t22-,27?,28-,29-,30-,31?/m1/s1
InChIKey
LHYLVKUSFWTIOX-WJKUKWHSSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]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

697.36865 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.37593 256.1
[M+Na]+ 720.35787 258.1
[M-H]- 696.36137 258.2
[M+NH4]+ 715.40247 258.8
[M+K]+ 736.33181 254.2
[M+H-H2O]+ 680.36591 233.9
[M+HCOO]- 742.36685 259.8
[M+CH3COO]- 756.38250 284.2
[M+Na-2H]- 718.34332 282.8
[M]+ 697.36810 288.9
[M]- 697.36920 288.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.