CID 6481508

Bdbm9722

Structural Information

Molecular Formula
C39H66N6O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C39H66N6O11/c1-9-13-27(32(47)35(50)40-21-29(46)43-31(36(51)52)26-16-18-45(19-17-26)38(54)56-39(6,7)8)41-33(48)28(20-23(2)3)42-34(49)30(25-14-11-10-12-15-25)44-37(53)55-22-24(4)5/h23-28,30-31H,9-22H2,1-8H3,(H,40,50)(H,41,48)(H,42,49)(H,43,46)(H,44,53)(H,51,52)/t27?,28-,30-,31-/m0/s1
InChIKey
VEYKAQHNVQSMEK-OOWXYQDFSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.47894 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.48622 267.9
[M+Na]+ 817.46816 264.4
[M-H]- 793.47166 270.2
[M+NH4]+ 812.51276 268.7
[M+K]+ 833.44210 256.7
[M+H-H2O]+ 777.47620 245.0
[M+HCOO]- 839.47714 269.5
[M+CH3COO]- 853.49279 307.6
[M+Na-2H]- 815.45361 301.8
[M]+ 794.47839 297.5
[M]- 794.47949 297.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.