CID 5273289

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,4s)-1-(2-acetamido-2-methyl-propanoyl)-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-n-[(1s)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide

Structural Information

Molecular Formula
C33H59N7O9
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)C(C)(C)NC(=O)C)O
InChI
InChI=1S/C33H59N7O9/c1-17(2)12-21(16-41)35-28(45)23(10-11-26(34)44)36-31(48)27(19(5)6)38-29(46)24(13-18(3)4)37-30(47)25-14-22(43)15-40(25)32(49)33(8,9)39-20(7)42/h17-19,21-25,27,41,43H,10-16H2,1-9H3,(H2,34,44)(H,35,45)(H,36,48)(H,37,47)(H,38,46)(H,39,42)/t21-,22-,23-,24-,25-,27-/m0/s1
InChIKey
KHHAXNSKCUFZGV-UTHITJIJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.43744 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.44472 253.6
[M+Na]+ 720.42666 251.8
[M-H]- 696.43016 257.2
[M+NH4]+ 715.47126 255.7
[M+K]+ 736.40060 248.7
[M+H-H2O]+ 680.43470 232.8
[M+HCOO]- 742.43564 256.6
[M+CH3COO]- 756.45129 295.4
[M+Na-2H]- 718.41211 286.4
[M]+ 697.43689 287.4
[M]- 697.43799 287.4
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.