CID 501720

H-phe-asn-(2r, 3s)-ahpba-nh-ch2-c6h11

Structural Information

Molecular Formula
C30H41N5O5
SMILES
C1CCC(CC1)CNC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C30H41N5O5/c31-23(16-20-10-4-1-5-11-20)28(38)35-25(18-26(32)36)29(39)34-24(17-21-12-6-2-7-13-21)27(37)30(40)33-19-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-25,27,37H,3,8-9,14-19,31H2,(H2,32,36)(H,33,40)(H,34,39)(H,35,38)/t23-,24-,25-,27+/m0/s1
InChIKey
UICCRMIIAYWOAD-MVVJZGTDSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.3108 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.31808 228.2
[M+Na]+ 574.30002 219.4
[M-H]- 550.30352 231.5
[M+NH4]+ 569.34462 227.4
[M+K]+ 590.27396 219.1
[M+H-H2O]+ 534.30806 217.1
[M+HCOO]- 596.30900 240.4
[M+CH3COO]- 610.32465 262.6
[M+Na-2H]- 572.28547 220.6
[M]+ 551.31025 218.3
[M]- 551.31135 218.3
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

No patent data available for this compound.