CID 3010533

Chembl181910

Structural Information

Molecular Formula
C36H53N9O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC4=NNN=N4
InChI
InChI=1S/C36H53N9O6/c1-6-13-26(32(47)35(50)37-24-15-8-7-9-16-24)38-34(49)31-25-17-12-14-23(25)20-45(31)36(51)30(22(4)5)40-33(48)29(21(2)3)39-28(46)19-11-10-18-27-41-43-44-42-27/h7-9,15-16,21-23,25-26,29-31H,6,10-14,17-20H2,1-5H3,(H,37,50)(H,38,49)(H,39,46)(H,40,48)(H,41,42,43,44)/t23?,25?,26?,29-,30-,31-/m0/s1
InChIKey
OZSHFWFPILSRFH-KKHDBYNSSA-N
Compound name
(3S)-N-(1-anilino-1,2-dioxohexan-3-yl)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.41187 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.41915 250.9
[M+Na]+ 730.40109 252.5
[M-H]- 706.40459 248.9
[M+NH4]+ 725.44569 252.2
[M+K]+ 746.37503 250.6
[M+H-H2O]+ 690.40913 227.6
[M+HCOO]- 752.41007 253.1
[M+CH3COO]- 766.42572 287.0
[M+Na-2H]- 728.38654 260.4
[M]+ 707.41132 282.3
[M]- 707.41242 282.3
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.