CID 16727500

(1s,2s,4r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-[[(2s)-2-(methanesulfonamido)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
C34H56N6O8S
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)NS(=O)(=O)C
InChI
InChI=1S/C34H56N6O8S/c1-7-11-24(27(41)32(45)35-22-15-16-22)36-31(44)26-21-14-17-23(18-21)40(26)33(46)28(34(3,4)5)38-30(43)25(20-12-9-8-10-13-20)37-29(42)19(2)39-49(6,47)48/h19-26,28,39H,7-18H2,1-6H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)/t19-,21-,23+,24-,25-,26-,28+/m0/s1
InChIKey
BIZVABILXDNWMH-HSHGKUENSA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methanesulfonamido)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

708.38806 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.39534 232.7
[M+Na]+ 731.37728 237.2
[M-H]- 707.38078 235.9
[M+NH4]+ 726.42188 236.5
[M+K]+ 747.35122 235.5
[M+H-H2O]+ 691.38532 211.6
[M+HCOO]- 753.38626 237.9
[M+CH3COO]- 767.40191 288.3
[M+Na-2H]- 729.36273 258.3
[M]+ 708.38751 263.5
[M]- 708.38861 263.5
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