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

439
Patents

863.44293 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.45021 282.9
[M+Na]+ 886.43215 282.0
[M-H]- 862.43565 288.3
[M+NH4]+ 881.47675 285.6
[M+K]+ 902.40609 280.4
[M+H-H2O]+ 846.44019 257.5
[M+HCOO]- 908.44113 285.6
[M+CH3COO]- 922.45678 288.0
[M+Na-2H]- 884.41760 309.2
[M]+ 863.44238 321.3
[M]- 863.44348 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