CID 16727504

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-[[(2s)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3-azabicyclo[2.2.1]heptane-2-carboxamide

Structural Information

Molecular Formula
C38H62N6O7
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](C)NC(=O)C(C)(C)C
InChI
InChI=1S/C38H62N6O7/c1-9-13-26(29(45)34(49)40-24-17-18-24)41-33(48)28-23-16-19-25(20-23)44(28)35(50)30(37(3,4)5)43-32(47)27(22-14-11-10-12-15-22)42-31(46)21(2)39-36(51)38(6,7)8/h21-28,30H,9-20H2,1-8H3,(H,39,51)(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t21-,23-,25+,26-,27-,28-,30+/m0/s1
InChIKey
AYOGEIBCMVLZPW-GBTNZARFSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

714.468 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.47528 241.2
[M+Na]+ 737.45722 244.4
[M-H]- 713.46072 244.6
[M+NH4]+ 732.50182 244.5
[M+K]+ 753.43116 242.8
[M+H-H2O]+ 697.46526 218.6
[M+HCOO]- 759.46620 245.7
[M+CH3COO]- 773.48185 293.8
[M+Na-2H]- 735.44267 267.6
[M]+ 714.46745 270.5
[M]- 714.46855 270.5
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