CID 168010399

2-[[1-[2-[[1-(3-amino-10-chlorodecanoyl)-4-methylpyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C40H56ClN5O8
SMILES
CC1CC(N(C1)C(=O)CC(CCCCCCCCl)N)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O
InChI
InChI=1S/C40H56ClN5O8/c1-26-22-35(46(25-26)36(49)24-29(42)8-5-3-2-4-6-20-41)38(51)43-32(19-14-27-10-15-30(47)16-11-27)39(52)45-21-7-9-34(45)37(50)44-33(40(53)54)23-28-12-17-31(48)18-13-28/h10-13,15-18,26,29,32-35,47-48H,2-9,14,19-25,42H2,1H3,(H,43,51)(H,44,50)(H,53,54)
InChIKey
XUTNXUICNNBAHB-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[1-(3-amino-10-chlorodecanoyl)-4-methylpyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.3817 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.38898 252.3
[M+Na]+ 792.37092 256.3
[M-H]- 768.37442 253.4
[M+NH4]+ 787.41552 255.1
[M+K]+ 808.34486 253.1
[M+H-H2O]+ 752.37896 230.4
[M+HCOO]- 814.37990 256.1
[M+CH3COO]- 828.39555 291.8
[M+Na-2H]- 790.35637 272.5
[M]+ 769.38115 280.4
[M]- 769.38225 280.4
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.