CID 491584

Schembl13708001

Structural Information

Molecular Formula
C35H52FN5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@H](C1=CC=CC=C1F)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H52FN5O9/c1-7-13-24(29(43)32(46)37-19-26(42)40-28(33(47)48)22-16-11-12-17-23(22)36)38-30(44)25(18-20(2)3)39-31(45)27(21-14-9-8-10-15-21)41-34(49)50-35(4,5)6/h11-12,16-17,20-21,24-25,27-28H,7-10,13-15,18-19H2,1-6H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t24?,25-,27-,28+/m0/s1
InChIKey
JQSHSHYTQWPKSG-JPYNYWHCSA-N
Compound name
(2R)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-(2-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

705.3749 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.38218 256.0
[M+Na]+ 728.36412 254.4
[M-H]- 704.36762 256.7
[M+NH4]+ 723.40872 253.7
[M+K]+ 744.33806 248.6
[M+H-H2O]+ 688.37216 234.4
[M+HCOO]- 750.37310 224.5
[M+CH3COO]- 764.38875 292.2
[M+Na-2H]- 726.34957 291.0
[M]+ 705.37435 291.1
[M]- 705.37545 291.1
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

patents stripe