CID 3010528

(3s)-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[5-(1h-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-n-[1-[2-[[(1s)-1-methylpropyl]amino]-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C34H57N9O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)CC)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC3=NNN=N3
InChI
InChI=1S/C34H57N9O6/c1-8-13-24(30(45)33(48)35-21(7)9-2)36-32(47)29-23-15-12-14-22(23)18-43(29)34(49)28(20(5)6)38-31(46)27(19(3)4)37-26(44)17-11-10-16-25-39-41-42-40-25/h19-24,27-29H,8-18H2,1-7H3,(H,35,48)(H,36,47)(H,37,44)(H,38,46)(H,39,40,41,42)/t21-,22?,23?,24?,27-,28-,29-/m0/s1
InChIKey
HTJALJYRNROJGI-ZNQONYLCSA-N
Compound name
(3S)-N-[1-[[(2S)-butan-2-yl]amino]-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

687.4432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.45048 252.0
[M+Na]+ 710.43242 252.1
[M-H]- 686.43592 249.6
[M+NH4]+ 705.47702 252.7
[M+K]+ 726.40636 250.4
[M+H-H2O]+ 670.44046 229.7
[M+HCOO]- 732.44140 253.5
[M+CH3COO]- 746.45705 285.7
[M+Na-2H]- 708.41787 261.9
[M]+ 687.44265 281.0
[M]- 687.44375 281.0
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.