CID 481647

Boc-phe-pro(f)-val-val-ome

Structural Information

Molecular Formula
C30H45FN4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CC(CN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)F
InChI
InChI=1S/C30H45FN4O7/c1-17(2)23(26(37)34-24(18(3)4)28(39)41-8)33-25(36)22-15-20(31)16-35(22)27(38)21(14-19-12-10-9-11-13-19)32-29(40)42-30(5,6)7/h9-13,17-18,20-24H,14-16H2,1-8H3,(H,32,40)(H,33,36)(H,34,37)/t20?,21-,22-,23-,24-/m0/s1
InChIKey
XUJHYDGNDOFPDM-RJBWIWMOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-4-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.3272 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33448 239.6
[M+Na]+ 615.31642 234.7
[M-H]- 591.31992 241.7
[M+NH4]+ 610.36102 244.9
[M+K]+ 631.29036 237.5
[M+H-H2O]+ 575.32446 230.8
[M+HCOO]- 637.32540 224.5
[M+CH3COO]- 651.34105 267.9
[M+Na-2H]- 613.30187 227.9
[M]+ 592.32665 239.9
[M]- 592.32775 239.9
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.