CID 10529950

L-valine, n-[[(1r,2s,3s)-2-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxycyclopentyl]acetyl]-, methyl ester

Structural Information

Molecular Formula
C27H41N3O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C[C@H]1CC[C@@H]([C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H41N3O7/c1-16(2)22(25(34)36-6)29-21(32)15-18-12-13-20(31)23(18)30-24(33)19(14-17-10-8-7-9-11-17)28-26(35)37-27(3,4)5/h7-11,16,18-20,22-23,31H,12-15H2,1-6H3,(H,28,35)(H,29,32)(H,30,33)/t18-,19+,20+,22+,23+/m1/s1
InChIKey
VLOGBLBPNWEATJ-ZVLHEHLASA-N
Compound name
methyl (2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]cyclopentyl]acetyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.29443 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.30171 225.6
[M+Na]+ 542.28365 221.7
[M-H]- 518.28715 228.9
[M+NH4]+ 537.32825 230.8
[M+K]+ 558.25759 223.1
[M+H-H2O]+ 502.29169 217.7
[M+HCOO]- 564.29263 238.7
[M+CH3COO]- 578.30828 251.2
[M+Na-2H]- 540.26910 217.4
[M]+ 519.29388 225.8
[M]- 519.29498 225.8
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.