CID 491583

Schembl13708000

Structural Information

Molecular Formula
C36H54FN5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@H](C1=CC=CC=C1F)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H54FN5O9/c1-8-14-25(30(44)33(47)38-20-27(43)41-29(34(48)50-7)23-17-12-13-18-24(23)37)39-31(45)26(19-21(2)3)40-32(46)28(22-15-10-9-11-16-22)42-35(49)51-36(4,5)6/h12-13,17-18,21-22,25-26,28-29H,8-11,14-16,19-20H2,1-7H3,(H,38,47)(H,39,45)(H,40,46)(H,41,43)(H,42,49)/t25?,26-,28-,29+/m0/s1
InChIKey
AKLZNRAVBAICAH-FYEWJRPZSA-N
Compound name
methyl (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)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

719.39056 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.39784 242.7
[M+Na]+ 742.37978 261.5
[M-H]- 718.38328 263.3
[M+NH4]+ 737.42438 262.2
[M+K]+ 758.35372 256.3
[M+H-H2O]+ 702.38782 246.3
[M+HCOO]- 764.38876 232.1
[M+CH3COO]- 778.40441 295.7
[M+Na-2H]- 740.36523 294.9
[M]+ 719.39001 234.8
[M]- 719.39111 234.8
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

patents stripe