CID 11308485

Schembl8279644

Structural Information

Molecular Formula
C37H51N7O6
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CCC#C)C(=O)C(=O)NCC=C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H51N7O6/c1-6-8-17-26(30(45)35(49)40-18-7-2)41-34(48)29-25-16-12-15-24(25)22-44(29)36(50)31(37(3,4)5)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-19-20-39-27/h1,7,19-21,23-26,28-29,31H,2,8-18,22H2,3-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t24-,25-,26?,28-,29-,31+/m0/s1
InChIKey
OFTOICSJUCVEPY-KOZUQBPYSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

689.3901 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.39738 260.4
[M+Na]+ 712.37932 253.0
[M-H]- 688.38282 259.8
[M+NH4]+ 707.42392 255.5
[M+K]+ 728.35326 250.0
[M+H-H2O]+ 672.38736 244.8
[M+HCOO]- 734.38830 258.7
[M+CH3COO]- 748.40395 282.5
[M+Na-2H]- 710.36477 278.5
[M]+ 689.38955 247.6
[M]- 689.39065 247.6
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