CID 86572627

H2n-f-[psi]-(2s)-f-i-nh-ibu

Structural Information

Molecular Formula
C28H43N4O4P
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(C(CC2=CC=CC=C2)N)OC
InChI
InChI=1S/C28H43N4O4P/c1-6-21(4)26(28(34)30-19-20(2)3)31-27(33)24(17-22-13-9-7-10-14-22)32-37(35,36-5)25(29)18-23-15-11-8-12-16-23/h7-16,20-21,24-26H,6,17-19,29H2,1-5H3,(H,30,34)(H,31,33)(H,32,35)/t21-,24-,25?,26-,37?/m0/s1
InChIKey
YUBFTMLKOMBKHE-OTGIJKTFSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(1-amino-2-phenylethyl)-methoxyphosphoryl]amino]-3-phenylpropanoyl]amino]-3-methyl-N-(2-methylpropyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3022 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.30948 234.7
[M+Na]+ 553.29142 229.4
[M-H]- 529.29492 236.9
[M+NH4]+ 548.33602 237.6
[M+K]+ 569.26536 229.2
[M+H-H2O]+ 513.29946 222.0
[M+HCOO]- 575.30040 255.4
[M+CH3COO]- 589.31605 261.1
[M+Na-2H]- 551.27687 226.1
[M]+ 530.30165 234.1
[M]- 530.30275 234.1
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.