CID 472303

Boc-phe.psi.-(conoh)gly-ile-phe-ome

Structural Information

Molecular Formula
C31H42N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CN(C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H42N4O8/c1-6-20(2)26(27(37)32-24(29(39)40)18-22-15-11-8-12-16-22)34-25(36)19-35(42)28(38)23(17-21-13-9-7-10-14-21)33-30(41)43-31(3,4)5/h7-16,20,23-24,26,42H,6,17-19H2,1-5H3,(H,32,37)(H,33,41)(H,34,36)(H,39,40)/t20-,23-,24-,26-/m0/s1
InChIKey
ONXIIVVBTIWCBJ-VIRINCGLSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[2-[hydroxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3003 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.30758 241.1
[M+Na]+ 621.28952 234.2
[M-H]- 597.29302 243.5
[M+NH4]+ 616.33412 232.3
[M+K]+ 637.26346 237.8
[M+H-H2O]+ 581.29756 231.1
[M+HCOO]- 643.29850 212.6
[M+CH3COO]- 657.31415 268.8
[M+Na-2H]- 619.27497 233.9
[M]+ 598.29975 242.0
[M]- 598.30085 242.0
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.