CID 155802061

2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1h-indol-2-yl)propanoic acid

Structural Information

Molecular Formula
C40H56N6O8
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC4=CC=CC=C4N3)C(=O)O)O)N
InChI
InChI=1S/C40H56N6O8/c1-4-5-6-7-8-13-29(41)35(48)38(51)45-34(24(2)3)39(52)46-20-11-15-33(46)37(50)43-31(21-25-16-18-28(47)19-17-25)36(49)44-32(40(53)54)23-27-22-26-12-9-10-14-30(26)42-27/h9-10,12,14,16-19,22,24,29,31-35,42,47-48H,4-8,11,13,15,20-21,23,41H2,1-3H3,(H,43,50)(H,44,49)(H,45,51)(H,53,54)
InChIKey
GGLFYCCOURDGIU-UHFFFAOYSA-N
Compound name
2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.41595 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.42323 262.8
[M+Na]+ 771.40517 265.9
[M-H]- 747.40867 265.7
[M+NH4]+ 766.44977 266.3
[M+K]+ 787.37911 264.1
[M+H-H2O]+ 731.41321 240.0
[M+HCOO]- 793.41415 266.9
[M+CH3COO]- 807.42980 292.7
[M+Na-2H]- 769.39062 284.2
[M]+ 748.41540 300.4
[M]- 748.41650 300.4
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.