CID 3078486

121322-14-3

Structural Information

Molecular Formula
C32H50N8O7
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C32H50N8O7/c1-18(2)14-22(37-27(41)21(15-20-16-34-17-35-20)36-28(42)26(33)19(3)4)29(43)38-11-5-8-23(38)30(44)39-12-6-9-24(39)31(45)40-13-7-10-25(40)32(46)47/h16-19,21-26H,5-15,33H2,1-4H3,(H,34,35)(H,36,42)(H,37,41)(H,46,47)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey
VRBRSQUJTJSJCL-FRSCJGFNSA-N
Compound name
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

658.38025 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.38753 239.1
[M+Na]+ 681.36947 239.8
[M-H]- 657.37297 237.6
[M+NH4]+ 676.41407 240.1
[M+K]+ 697.34341 242.4
[M+H-H2O]+ 641.37751 216.0
[M+HCOO]- 703.37845 241.2
[M+CH3COO]- 717.39410 272.2
[M+Na-2H]- 679.35492 244.5
[M]+ 658.37970 263.4
[M]- 658.38080 263.4
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

patents stripe