CID 4424653

102029-74-3

Structural Information

Molecular Formula
C44H61N7O11
SMILES
CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)
InChIKey
ADBHAJDGVKLXHK-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

443
Patents

863.44293 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.450206 282.9
[M+Na]+ 886.432148 282.0
[M-H]- 862.435654 288.3
[M+NH4]+ 881.476753 285.6
[M+K]+ 902.406088 280.4
[M+H-H2O]+ 846.440190 257.5
[M+HCOO]- 908.441131 285.6
[M+CH3COO]- 922.456781 288.0
[M+Na-2H]- 884.417596 309.2
[M]+ 863.44238142 321.3
[M]- 863.44347858 321.3
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

patents stripe