CID 491569

Schembl14601795

Structural Information

Molecular Formula
C40H63N5O9
SMILES
CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C40H63N5O9/c1-24(2)20-29(34(47)37(50)41-22-31(46)44-33(28-18-14-11-15-19-28)38(51)54-40(7,8)9)42-35(48)30(21-25(3)4)43-36(49)32(27-16-12-10-13-17-27)45-39(52)53-23-26(5)6/h11,14-15,18-19,24-27,29-30,32-33H,10,12-13,16-17,20-23H2,1-9H3,(H,41,50)(H,42,48)(H,43,49)(H,44,46)(H,45,52)/t29?,30-,32-,33-/m0/s1
InChIKey
PKMJQENFTSAVDM-OMVUIKPJSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

757.4626 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.46988 248.6
[M+Na]+ 780.45182 267.8
[M-H]- 756.45532 269.8
[M+NH4]+ 775.49642 270.6
[M+K]+ 796.42576 264.6
[M+H-H2O]+ 740.45986 253.2
[M+HCOO]- 802.46080 232.1
[M+CH3COO]- 816.47645 303.5
[M+Na-2H]- 778.43727 302.6
[M]+ 757.46205 243.0
[M]- 757.46315 243.0
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

patents stripe