CID 130013

Probestin

Structural Information

Molecular Formula
C26H38N4O6
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C26H38N4O6/c1-16(2)14-19(28-23(32)22(31)18(27)15-17-8-4-3-5-9-17)24(33)29-12-6-10-20(29)25(34)30-13-7-11-21(30)26(35)36/h3-5,8-9,16,18-22,31H,6-7,10-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19+,20+,21+,22+/m1/s1
InChIKey
CEQMEILRVSCKGT-FXTUREPZSA-N
Compound name
(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

98
Patents

502.27914 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.28642 215.5
[M+Na]+ 525.26836 214.6
[M+NH4]+ 520.31296 215.2
[M+K]+ 541.24230 220.3
[M-H]- 501.27186 213.5
[M+Na-2H]- 523.25381 213.0
[M]+ 502.27859 213.4
[M]- 502.27969 213.4
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

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