CID 11650748

Ipl344

Structural Information

Molecular Formula
C41H61N7O9
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)O)N
InChI
InChI=1S/C41H61N7O9/c1-24(2)21-28(42)37(52)47-19-7-11-33(47)40(55)46-18-6-10-32(46)36(51)43-29(22-25(3)4)38(53)45-17-5-9-31(45)35(50)44-30(23-26-13-15-27(49)16-14-26)39(54)48-20-8-12-34(48)41(56)57/h13-16,24-25,28-34,49H,5-12,17-23,42H2,1-4H3,(H,43,51)(H,44,50)(H,56,57)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
AGUSSGJBWOOHRG-NXBWRCJVSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

795.45306 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.46034 262.8
[M+Na]+ 818.44228 263.7
[M-H]- 794.44578 264.7
[M+NH4]+ 813.48688 264.8
[M+K]+ 834.41622 266.2
[M+H-H2O]+ 778.45032 238.8
[M+HCOO]- 840.45126 265.3
[M+CH3COO]- 854.46691 268.1
[M+Na-2H]- 816.42773 273.3
[M]+ 795.45251 290.5
[M]- 795.45361 290.5
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